Methyl 1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate - ≥98% , CAS No.139481-44-0

CAS: 139481-44-0 Cat. No.: M190820 Molecular Weight: 411.45 EC Number: 604-137-2

GRADE & PURITY ≥98%

Synonyms

AM20120674 | 1-[[2'-cyano-biphenyl-4-yl] methyl]-2-ethoxy-1h-benzimidazole-7-carboxylate methyl ester | AKOS015896142 | FT-0659426 | SY033887 | AC-7777 | M3197 | Methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate | 3-[[4-(2-c

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AM20120674 | 1-[[2'-cyano-biphenyl-4-yl] methyl]-2-ethoxy-1h-benzimidazole-7-carboxylate methyl ester | AKOS015896142 | FT-0659426 | SY033887 | AC-7777 | M3197 | Methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate | 3-[[4-(2-c

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198949
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198949
• Canonical Smiles: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)OC
• IUPAC Name: methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• InChIKey: KSXLHOFDCDKQLH-UHFFFAOYSA-N
• INCHI: 1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
• Isomeric SMILES: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)OC
• Molecular Weight: 411.45
• Reaxy-Rn: 6354024
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6354024&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Methyl esters Heteroaromatic compounds 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 - Methyl ester - 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 168 °C
• Molecular Weight: 411.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 411.158 Da
• Monoisotopic Mass: 411.158 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 654.000
• 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