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

• ChemBase ID: 168375
• Molecular Formular: C44H36N6O3
• Molecular Mass: 696.79504
• Monoisotopic Mass: 696.28488904
• SMILES: c1ccc(c2c1n(c(n2)OCC)Cc1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2C(=O)OC
• InChI: InChI=1S/C44H36N6O3/c1-3-53-43-45-40-38(42(51)52-2)24-15-25-39(40)49(43)30-31-26-28-32(29-27-31)36-22-13-14-23-37(36)41-46-47-48-50(41)44(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29H,3,30H2,1-2H3
• InChIKey: SXMRVYRVVJUQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150058-29-0
• PubChem SID: 162262507
• PubChem CID: 15654710

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.302881
• LogD (pH = 7.4): 10.302933
• Log P: 10.302934
• Molar Refractivity: 229.9528 cm^3
• Polarizability: 81.71596 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate

DETAILS

Toronto Research Chemicals - E892995

A byproduct formed during the synthesis of Candesartan

REFERENCES

• Kubo, K., et al.: J. Med. Chem., 36, 2182 (1993)