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

• ChemBase ID: 179312
• Molecular Formular: C52H48N6O6
• Molecular Mass: 852.97412
• Monoisotopic Mass: 852.36353329
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
• InChI: InChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3
• InChIKey: MOHQWFWIPOOTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-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-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
• Synonyms: 2-Ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester; 2-Ethoxy-1-[(2'-(1-trityl-1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl)methyl]-7-benzimidazolecarboxylic Acid 1-(Cyclohexyloxycarbonyloxy)ethyl Ester; N-Trityl Candesartan Cilexetil; 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 2-ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylate

Database IDs

• CAS Number: 170791-09-0
• MDL Number: MFCD07781274
• PubChem SID: 164235222
• PubChem CID: 11029254

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 12.812082
• LogD (pH = 7.4): 12.812152
• Log P: 12.812152
• Molar Refractivity: 267.6862 cm^3
• Polarizability: 97.104 Å^3
• Polar Surface Area: 132.48 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T887225

N-Trityl Candesartan Cilexetil is a titrylated impurity and precursor to Candesartan Cilexetil (C175580).

REFERENCES

• Srimurugan, S. et al.: Chem. Pharmac. Bull., 56, 383 (2008)
• Havlicek, J. et al.: Coll. Czech. Chem. Comm., 74, 347 (2008)