2-[4-({4-methyl-6-[1-(2H3)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzoic acid

• ChemBase ID: 178119
• Molecular Formular: C33H30N4O2
• Molecular Mass: 514.6169
• Monoisotopic Mass: 514.23687622
• SMILES: c1cccc2c1nc(n2C)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O)CCC
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)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: RMMXLENWKUUMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1,3-benzodiazol-2-yl]-2-propyl-1,3-benzodiazol-1-yl}methyl)phenyl]benzoic acid
• Synonyms: 4’-[(1,4’-Dimethyl-2’-propyl[2,6’-bi-H-benzimidazol]-1’-yl)methyl][1,1’-biphenyl]-2-carboxylic Acid-d3; 4'-[[4-Methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl]methyl]-2-biphenylcarboxylic Acid-d3; BIBR 277-d3; BIBR 277SE-d3; Micardis-d3; Pritor-d3; Telmisartan-d3

Database IDs

• CAS Number: 1189889-44-8
• PubChem SID: 164234029
• PubChem CID: 45040461

CALCULATED PROPERTIES

• Acid pKa: 3.645957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.091965
• LogD (pH = 7.4): 5.0242934
• Log P: 6.040852
• Molar Refractivity: 164.4888 cm^3
• Polarizability: 63.09501 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 156-158°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T017002

Labelled Telmisartan (T017000). Telmisartan is an angiotensin II receptor antagonist.

REFERENCES

• Wienen, W., et al.: Brit. J. Pharmacol., 110, 245 (1993)
• Neutel, J.M., and Smith, D.H.G.: Adv. Ther., 15, 206 (1998)