Ethyl-2-ethoxy-1-[[(2'-cyanobiphenyl-4-yl) methyl] benzimidazole]-7-carboxylate - ≥95% , CAS No.139481-41-7

CAS: 139481-41-7 Cat. No.: E181405 Peso molecular: 425.5

GRADE & PURITY ≥95%

Synonyms

Ethyl 2-ethoxy-1-[(2'-cyanobiphenyl-4-yl)methyl]-1H-benzimidazole-7-carboxylate | Ethyl 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate | 4-CHLOROPHENYLPHENYLPHOSPHORAMIDOCHLORIDATE | DS-0460 | ethyl 3-[[4-(2-cyanophenyl)p

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl 2-ethoxy-1-[(2'-cyanobiphenyl-4-yl)methyl]-1H-benzimidazole-7-carboxylate | Ethyl 1-[(2'-cyano[1, 1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate | 4-CHLOROPHENYLPHENYLPHOSPHORAMIDOCHLORIDATE | DS-0460 | ethyl 3-[[4-(2-cyanophenyl)p

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488198892
• Sonrisas canónicas: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)OCC
• IUPAC Name: ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• InChIKey: GYTTUVXCCHRIBA-UHFFFAOYSA-N
• INCHI: 1S/C26H23N3O3/c1-3-31-25(30)22-10-7-11-23-24(22)29(26(28-23)32-4-2)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-27/h5-15H,3-4,17H2,1-2H3
• Isómeros SMILES: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)OCC
• Peso molecular: 425.5
• Reaxy-Rn: 13963703
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13963703&ln=

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: Biphenylcarbonitriles
• Alternative Parents: Benzimidazoles Benzonitriles Alkyl aryl ethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenylcarbonitrile - Benzimidazole - Benzonitrile - Alkyl aryl ether - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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: 425.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 425.174 Da
• Monoisotopic Mass: 425.174 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 668.000
• 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: 1