methyl 2-(2H5)ethoxy-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 163596
• Molecular Formular: C25H22N6O3
• Molecular Mass: 454.48058
• Monoisotopic Mass: 454.17533859
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)OCC)C(=O)OC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)c(ccc2)C(=O)OC
• InChI: InChI=1S/C25H22N6O3/c1-3-34-25-26-21-10-6-9-20(24(32)33-2)22(21)31(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-29-30-28-23/h4-14H,3,15H2,1-2H3,(H,27,28,29,30)
• InChIKey: RBPFEPGTRLLUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(^2H₅)ethoxy-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: methyl 2-(^2H₅)ethoxy-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylate
• Synonyms: 2-Ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid Methyl Ester-d5; Methyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate-d5; Candesartan-d5 Methyl Ester

Database IDs

• PubChem SID: 162257731
• PubChem CID: 46780162

CALCULATED PROPERTIES

• Acid pKa: 4.2330356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8942776
• LogD (pH = 7.4): 3.4221845
• Log P: 5.022302
• Molar Refractivity: 139.6866 cm^3
• Polarizability: 51.08952 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - C175597

An intermediate in the preparation of labelled Candesartan.

REFERENCES

• Kohara, Y., et al.: J. Med. Chem., 39, 5228 (1996)