Category: chiral-oxygen-ligands

Category: chiral-oxygen-ligands. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Efficient synthesis of a wide-range absorbing azaphthalocyanine dark quencher and its application to dual-labeled oligonucleotide probes for quantitative real-time polymerase chain reactions. Author is Demuth, Jiri; Kucera, Radim; Kopecky, Kamil; Havlinova, Zuzana; Libra, Antonin; Novakova, Veronika; Miletin, Miroslav; Zimcik, Petr.

Unsym. dialkylamino-substituted zinc azaphthalocyanine (AzaPc) exhibits unique spectral and photophys. properties for dark quenchers of fluorescence in DNA hybridization probes. The panchromatic light absorption of AzaPc from 300 nm up to at least 700 nm and its lack of fluorescence make it an ideal candidate for a universal dark quencher. To prove this exptl., oligodeoxyribonucleotide probes were labeled at the 3′-end by this AzaPc and at the 5′-end by a fluorophore used in the polymerase chain reaction (PCR)-i.e., fluorescein, CAL Fluor Red 610, and Cy5. AzaPc showed a significantly higher quenching efficiency compared to the com. available dark quenchers (BHQ-1, BHQ-2, BBQ-650) in a developed model of TaqMan PCR assay. The AzaPc-labeled probe proved to also be useful in a practical PCR assay for the quantification of the SLCO2B1 transporter gene expression. The constructed calibration curves indicated linearity in the range from 102 to 107 of target copies.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Application In Synthesis of 3-Methyl-1H-pyrrole. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Renewable N-Heterocycles Production by Thermocatalytic Conversion and Ammonization of Biomass over ZSM-5. Author is Xu, Lujiang; Yao, Qian; Deng, Jin; Han, Zheng; Zhang, Ying; Fu, Yao; Huber, George W.; Guo, Qingxiang.

Chem. conversion of biomass to value-added products provides a sustainable alternative to the current chem. industry that is predominantly dependent on fossil fuels. N-Heterocycles, including pyrroles, pyridines, and indoles, etc., are the most abundant and important classes of heterocycles in nature and widely applied as pharmaceuticals, agrochems., dyes, and other functional materials. However, all starting materials for the synthesis of N-heterocycles currently are derived from crude oil through complex multi-step-processes and sometimes result in environmental problems. In this study, we show that N-heterocycles can be directly produced from biomass (including cellulose, lignocelluloses, sugars, starch, and chitosan) over com. zeolites via a thermocatalytic conversion and ammonization process (TCC-A). All desired reactions occur in one single-step reactor within seconds. The production of pyrroles, pyridines, or indoles can be simply tuned by changing the reaction conditions. Meanwhile, N-containing biochar can be obtained as a valuable coproduct. We also outline the chem. for the conversion of biomass into heterocycle mols. by the addition of ammonia into pyrolysis reactors demonstrating how industrial chems. could be produced from renewable biomass resources. Only minimal biomass pretreatment is required for the TCC-A approach.

Compound(616-43-3)Application In Synthesis of 3-Methyl-1H-pyrrole received a lot of attention, and I have introduced some compounds in other articles, similar to this compound(3-Methyl-1H-pyrrole), if you are interested, you can check out my other related articles.

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Reference of 5,6-Dichloropyrazine-2,3-dicarbonitrile. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Synthesis and comparison of photodynamic activity of alkylheteroatom substituted azaphthalocyanines. Author is Zimcik, Petr; Miletin, Miroslav; Kostka, Miroslav; Schwarz, Jan; Musil, Zbynek; Kopecky, Kamil.

Optimal reaction conditions were developed for synthesis of octakis(butylamino), octakis(butylsulfanyl) and octakis(butoxy) azaphthalocyanines (AzaPc’s) with central metal Mg, Zn and metal-free. Their photodynamic activity was measured and compared as a dye-sensitized photooxidation of 1,3-diphenylisobenzofuran (DPBF). Compounds with alkylamino substituent are very poor producers of the singlet oxygen and therefore not suitable as sensitizers for photodynamic therapy (PDT). On the other hand, compounds with alkylsulfanyl and alkoxy substituents possess very good photodynamic activity and are suitable for PDT.

Compound(56413-95-7)Reference of 5,6-Dichloropyrazine-2,3-dicarbonitrile received a lot of attention, and I have introduced some compounds in other articles, similar to this compound(5,6-Dichloropyrazine-2,3-dicarbonitrile), if you are interested, you can check out my other related articles.

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called 5,6-Dicyano-2,3-dithiopyrazine (dcdmp) chemistry: synthesis and crystal structure of Au(III)(dcdmp)2 complexes and 2,3,7,8-tetracyano-1,4,6,9-tetraazathianthrene, published in 2004-05-06, which mentions a compound: 56413-95-7, Name is 5,6-Dichloropyrazine-2,3-dicarbonitrile, Molecular C6Cl2N4, Application In Synthesis of 5,6-Dichloropyrazine-2,3-dicarbonitrile.

As an effort to explore new complexes of the 2,3-dicyano-5,6-dimercaptopyrazine (dcdmp) ligand with different transition metals, different salts containing both the Au(dcdmp)2 – complex and the new species 2,3,7,8-tetracyano-1,4,6,9-tetraazathianthrene (tctata), were obtained and characterized. Bu4N[Au(dcdmp)2] crystallizes in monoclinic space group C2/c, Z = 8 with a 35.147(4), b 9.527(1), c 21.792(2) Å and β 109.626(8)°. Its crystal structure consist of almost regular columns of [Au(dcdmp)2]-, stacked along b, surrounded by Bu4N+ cations. Bu4N[AuBr2(tctata)] crystallizes in triclinic space group P1̅, Z = 2, with a 10.986(1), b 13.230(2), c 13.791(1) Å, α 79.150(9), β 69.663(6), γ 70.254(9)°. The crystal packing is made by zigzag chains of tctata separated by layers of cations, with AuBr2 anions located in alternated cavities between the tctata chains and the cation layers. At last, Bu4N[Au(dcdmp)2].(tctata) crystallizes in monoclinic space group P21/n, Z = 4, with a 10.693(2), b 40.308(7), c 10.870(1) Å, β 92.16(1)°. Its crystal structure can be seen has a mix of those of the two preceding compounds It consists of bidimensional layers composed of out of registry parallel zigzag chains of alternating tctata and [Au(dcdmp)2]- units. The adjacent layers are separated by layers of [Bu4N]+. In the last two compounds the tctata appears as a planar mol.

Compound(56413-95-7)Application In Synthesis of 5,6-Dichloropyrazine-2,3-dicarbonitrile received a lot of attention, and I have introduced some compounds in other articles, similar to this compound(5,6-Dichloropyrazine-2,3-dicarbonitrile), if you are interested, you can check out my other related articles.

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Synthesis of an octadecapeptide and its 18-amide analog corresponding to the first eighteen amino acid residues of corticotropin (ACTH) and their biological activities》. Authors are Otsuka, Hideo; Inouye, Ken; Shinozaki, Fusako; Kanayama, Makoto.The article about the compound:cis-4-Aminocyclohexane carboxylic acidcas:3685-23-2,SMILESS:N[C@H]1CC[C@H](CC1)C(O)=O).Computed Properties of C7H13NO2. Through the article, more information about this compound (cas:3685-23-2) is conveyed.

The title compound (I) and its 18-amide analog (II) were synthesized. The activities of I, II, H-Gly-Tyr-Ser-Met-Glu-His-Phe-Arg-Try-Gly-Lys-Pro-Val-Gly-Arg-Arg-OH (III) (CA 63, 670f), and H-Gly-Tyr-Ser-Met-Glu-His-Phe-Arg-Try-Gly-Lys-Pro-Val-Gly-Lys-Arg-Arg-NH2 (IV) (CA 63, 16462d) were compared (cf. the table). (BOC = tert-BuO2C and Cbz = PhCH2O2C). Steroidogenic U.S.P. units/mg., Lipolytic minimal effective dose (γ); In vivo, In vitro, Rabbit, Rat; I, 17.07, 9.35, 0.000075, 0.0045; II, 39.6;58.0, 4.7;11.5, 0.000004, 0.0027; III, 0.124, 0.134, 0.00093, 0.021; IV, 2.72; 1.26, 0.00042, 0.0037; Coupling of BOC-Ser-Tyr-Ser-Met-N3 with H-Glu(γ-tert-Bu)-His-Phe-Arg-Try-Gly-OH gave BOC-Ser-Tyr-Ser-Met-Glu(γ-tert-Bu)-His-Phe-Arg-Try-Gly-OH (V), m. 202° (decomposition), [α]24D -13.2° (c 1.0, HCONMe2). Reaction of Cbz-Lys(BOC)-Pro-Val-Gly-Lys(BOC)-N3 with either H-Lys(BOC)-Arg-Arg-OH or its amide gave Cbz-Lys(BOC)-Pro-Val-Gly-Lys(BOC)-Lys(BOC)-Arg-Arg-OH (VI), [α]25.5D -46.1° (c 1.0, 50% AcOH), or its amide (VII), [α]22.5D -43.7° (c 1.75, 50% AcOH). Coupling of N-hydroxysuccinimide ester of V with the hydrogenolyzed VI or VII gave BOC-Ser-Tyr-Ser-Met-Glu(γ-tert-Bu)-His-Phe-Arg-Try-Gly-Lys(BOC)-Pro-Val-Gly-Lys(BOC)-Lys(BOC)-Arg-Arg-OH (VIII) or its amide (IX), resp. VIII was purified on carboxymethyl cellulose columns and treated with 90% F3CCO2H to give I, λ (0.1N NaOH) 281.5 mμ (ε 7030), 288.5 mμ (ε 6820), [α]25D -54.6° (c 0.5, 0.1N AcOH). Similarly, IX gave II, λ (0.1N NaOH) 281.5 mμ (ε 7050), 288.5 mμ (ε 6740), [α]24D -55.8° (c 0.5, 0.1N AcOH). Amino acid analysis of I and II confirmed their structures.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Phthalocyanines and Tetrapyrazinoporphyrazines with Two Cationic Donuts: High Photodynamic Activity as a Result of Rigid Spatial Arrangement of Peripheral Substituents.Computed Properties of C6Cl2N4.

High photodynamic activity was observed for hexadeca-cationic zinc, magnesium, and metal-free phthalocyanines (Pcs) and tetrapyrazinoporphyrazines with EC50 values as low as 5 nM (MCF-7 cells) for the best compound; this activity was several times better than that of clin. established photosensitizers verteporfin, temoporfin, S3AlOHPc, or protoporphyrin IX. This lead compound was characterized by low dark toxicity (TC50 = 369 μM), high efficiency against other cell lines (HCT 116 and HeLa), and possible activation by light above 680 nm. The excellent photodynamic activity resulted from the rigid spatial arrangement of the quaternized triazole moieties above and below the Pc core, as confirmed by X-ray crystallog. The triazole moieties thus formed two “”cationic donuts”” that protected the hydrophobic core against aggregation in water. The lysosomes were found to be the site of subcellular localization and were consequently the primary targets of photodynamic injury, resulting in predominantly necrotic cell death.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

HPLC of Formula: 616-43-3. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Improved preparation of 3-methylpyrrole. Laboratory note. Author is Elguero, Jose; Jacquier, Robert; Shimizu, Bernard.

An improved synthesis of 3-methylpyrrole (I) and the N.M.R. spectra of the intermediates and product are given. Thus, 20 g. 3-carbethoxy-4-methyl-2-pyrrolecarboxylic acid is refluxed 1 hr. with 300 ml. 40% KOH, cooled, acidified with dilute HCl, filtered, washed with water, and dried to give 70% 4-methylpyrrole-2,3-dicarboxylic acid (II), m. 225°. II (12 g.) is added to 1 g. powd. Cu and heated under 50 mm. to dist. 87% I.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Electric Literature of C6Cl2N4. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Preparation, Characterization, and FET Properties of Novel Dicyanopyrazinoquinoxaline Derivatives. Author is Nishida, Junichi; Naraso; Murai, Shio; Fujiwara, Eiichi; Tada, Hirokazu; Tomura, Masaaki; Yamashita, Yoshiro.

A series of the title dicyanopyrazinoquinoxaline derivatives have been prepared and characterized by using single-crystal X-ray structure anal. and redox potential measurements. They have strong electron-accepting properties due to the pyrazinopyrazine skeletons as well as the cyano groups. Substituents can be easily introduced at the benzene ring and control the HOMO-LUMO energy gap and the mol. packing. They show clear n-type transistor properties in the FET devices.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

HPLC of Formula: 616-43-3. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Decoys for Docking.

Mol. docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting nonbinding mols. over true ligands. These false-pos. hits may be considered “”decoys””. Although these decoys are frustrating, they potentially provide important tests for a docking algorithm; the more subtle the decoy, the more rigorous the test. Indeed, decoy databases have been used to improve protein structure prediction algorithms and protein-protein docking algorithms. Here, we describe 20 geometric decoys in five enzymes and 166 “”hit list”” decoys-i.e., mols. predicted to bind by our docking program that were tested and found not to do so – for β-lactamase and two cavity sites in lysozyme. Especially in the cavity sites, which are very simple, these decoys highlight particular weaknesses in our scoring function. We also consider the performance of five other widely used docking scoring functions against our geometric and hit list decoys. Intriguingly, whereas many of these other scoring functions performed better on the geometric decoys, they typically performed worse on the hit list decoys, often highly ranking mols. that seemed to poorly complement the model sites. Several of these “”hits”” from the other scoring functions were tested exptl. and found, in fact, to be decoys. Collectively, these decoys provide a tool for the development and improvement of mol. docking scoring functions. Such improvements may, in turn, be rapidly tested exptl. against these and related exptl. systems, which are well-behaved in assays and for structure determination

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

SDS of cas: 56413-95-7. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Studies on herbicidal 2,3-dicyanopyrazines. Part II. Structure-activity relationships of herbicidal 5-ethylamino- and 5-propylamino-2,3-dicyanopyrazines. Author is Nakamura, Akira; Ataka, Toshiei; Segawa, Hirozo; Takeuchi, Yasutomo; Takematsu, Tetsuo.

Sixty-eight 6-substituted 5-ethylamino- and 5-propylamino-2,3-dicyanopyrazines were synthesized and their herbicidal activities against barnyard grass (Echinochloa crus-galii) were measured in pot tests. The most active compound was 2,3-dicyano-5-propylamino-6-(m-chlorophenyl)pyrazine  [72113-45-2]. The activities of the 2 series of compounds were analyzed quant. using the hydrophobic and steric parameters of substituents at the 6-position of the pyrazine ring and an indicator variable.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate