2-(4-{[7-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid

• ChemBase ID: 166566
• Molecular Formular: C33H30N4O2
• Molecular Mass: 514.6169
• Monoisotopic Mass: 514.23687622
• SMILES: c1cccc2c1nc(n2C)c1c(c2c(cc1)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O)CCC)C
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)c(C)c(cc2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-18-24(32-35-27-12-7-8-13-29(27)36(32)3)21(2)31(28)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
• InChIKey: QZVGWKCTCDWSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[7-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
• IUPAC Traditional name: 2-(4-{[7-methyl-6-(1-methyl-1,3-benzodiazol-2-yl)-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
• Synonyms: 4'-[(1,7'-Dimethyl-2'-propyl[2,5'-bi-1H-benzimidazol]-1'-yl)methyl][1,1'-biphenyl]-2-carboxylic Acid; Telmisartan EP Impurity B; 4'-Desmethyl-7'-methyl Telmisartan

Database IDs

• CAS Number: 1026353-20-7
• PubChem SID: 162260699
• PubChem CID: 56605254

CALCULATED PROPERTIES

• Acid pKa: 3.6492493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.092988
• LogD (pH = 7.4): 5.245483
• Log P: 6.053048
• Molar Refractivity: 164.4888 cm^3
• Polarizability: 63.00961 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D293045

4’-Desmethyl-7’-methyl Telmisartan is an impurity of Telmisartan (T017000), an angiotensin II receptor antagonist.