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

• ChemBase ID: 168459
• Molecular Formular: C35H38N6O6
• Molecular Mass: 638.71282
• Monoisotopic Mass: 638.28528297
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)OCC)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
• InChI: InChI=1S/C35H38N6O6/c1-4-41-38-32(37-39-41)28-15-10-9-14-27(28)25-20-18-24(19-21-25)22-40-31-29(16-11-17-30(31)36-34(40)44-5-2)33(42)45-23(3)46-35(43)47-26-12-7-6-8-13-26/h9-11,14-21,23,26H,4-8,12-13,22H2,1-3H3
• InChIKey: IPKUBVHJAZIDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-({4-[2-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-3-({4-[2-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylate
• Synonyms: 2-Ethoxy-1-[[2'-(2-ethyl-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester; 2H-2-Ethyl Candesartan Cilexetil

Database IDs

• CAS Number: 914613-36-8
• PubChem SID: 162262591
• PubChem CID: 58852610

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 8.75071
• LogD (pH = 7.4): 8.750778
• Log P: 8.750779
• Molar Refractivity: 197.3846 cm^3
• Polarizability: 70.13402 Å^3
• Polar Surface Area: 132.48 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 97-99°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E900875

Candesartan Cilexetil impurity.

REFERENCES

• Cagigal, E., et al.: J. Chromatogr., 26, 477 (2001)
• Bakshi, M., et al.: J. Pharm. Biomed. Anal., 28, 1011 (2001)