EMD 66684 - ≥97% , CAS No.187683-79-0

CAS: 187683-79-0 Cat. No.: E332120 分子式: C₂₈H₃₀N₈O₂・HCl 分子量: 547.05 PubChem CID: 56972165

GRADE & PURITY ≥97%

Synonyms

2-BUTYL-3,4-DIHYDRO-N,N-DIMETHYL-4-OXO-3-[[2'-(1H-TETRAZOL-5-YL)[1,1'-BIPHENYL-4-YL]METHYL]]-5H-IMIDAZO[4,5-C]PYRIDINE-5-ACETAMIDE HYDROCHLORIDE | Emd 66684 | DTXSID70719334 | E-160 | 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidaz

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

概要

EMD 66684 is a potent, selective nonpeptide AT1 receptor antagonist. This compound prevents the binding of angiotensin II to the receptor, which blocks the signal cascade that induces vasoconstricition.

Specifications

同義語

2-BUTYL-3,4-DIHYDRO-N,N-DIMETHYL-4-OXO-3-[[2'-(1H-TETRAZOL-5-YL)[1,1'-BIPHENYL-4-YL]METHYL]]-5H-IMIDAZO[4,5-C]PYRIDINE-5-ACETAMIDE HYDROCHLORIDE | Emd 66684 | DTXSID70719334 | E-160 | 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidaz

仕様と純度

≥97%

保管条件

Store at -20°C,Desiccated

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

ANTAGONIST

純度

≥97%

名前と識別子

パブケム・シド

504771517

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504771517

カノニカル・スマイル

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C=C2)CC(=O)N(C)C.Cl

IUPAC Name

2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]-N,N-dimethylacetamide;hydrochloride

InChIKey

YMFXGXGDHBXTPY-UHFFFAOYSA-N

INCHI

1S/C28H30N8O2.ClH/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27;/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33);1H

異性体SMILES

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C=C2)CC(=O)N(C)C.Cl

PubChem CID

56972165

分子量

547.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Imidazo-[4,5-c]pyridines Pyridinones N-substituted imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Imidazopyridine - Imidazo-[4,5-c]pyridine - Pyridinone - N-substituted imidazole - Pyridine - Azole - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Tetrazole - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrochloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 溶解度: Soluble to 50 mM in DMSO and to 50 mM in Ethanol
• 分子量: 547.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 546.226 Da
• Monoisotopic Mass: 546.226 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 845.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3