2-Desethoxy-2-hydroxy-2H-2-ethyl Candesartan Cilexetil - ≥95% , CAS No.1185256-03-4

CAS: 1185256-03-4 Cat. No.: D1009356 Peso molecular: 610.66 PubChem CID: 71315580

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCN1N=C(N=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=C(C=CC=C5NC4=O)C(=O)OC(C)OC(=O)OC6CCCCC6
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-1H-benzimidazole-4-carboxylate
• InChIKey: KORFUGQWQJEFIY-UHFFFAOYSA-N
• INCHI: 1S/C33H34N6O6/c1-3-39-36-30(35-37-39)26-13-8-7-12-25(26)23-18-16-22(17-19-23)20-38-29-27(14-9-15-28(29)34-32(38)41)31(40)43-21(2)44-33(42)45-24-10-5-4-6-11-24/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,34,41)
• Isómeros SMILES: CCN1N=C(N=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=C(C=CC=C5NC4=O)C(=O)OC(C)OC(=O)OC6CCCCC6
• PubChem CID: 71315580
• Peso molecular: 610.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Benzimidazoles N-substituted imidazoles Carbonic acid diesters Vinylogous amides Heteroaromatic compounds Ureas Carboxylic acid esters Acetals Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Benzimidazole - N-substituted imidazole - Carbonic acid diester - Imidazole - Azole - Tetrazole - Vinylogous amide - Heteroaromatic compound - Urea - Carbonic acid derivative - Carboxylic acid ester - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 610.700 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 610.254 Da
• Monoisotopic Mass: 610.254 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1