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: 179308
• Molecular Formular: C45H38N6O3
• Molecular Mass: 710.82162
• Monoisotopic Mass: 710.30053911
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC)C(=O)OCC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)OCC
• InChI: InChI=1S/C45H38N6O3/c1-3-53-43(52)39-25-16-26-40-41(39)50(44(46-40)54-4-2)31-32-27-29-33(30-28-32)37-23-14-15-24-38(37)42-47-48-49-51(42)45(34-17-8-5-9-18-34,35-19-10-6-11-20-35)36-21-12-7-13-22-36/h5-30H,3-4,31H2,1-2H3
• InChIKey: SNFWGZOZIHMCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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 Ethyl Ester; N-Trityl Candesartan Ethyl Ester

Database IDs

• CAS Number: 856414-35-2
• PubChem SID: 164235218
• PubChem CID: 12004297

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.659667
• LogD (pH = 7.4): 10.65974
• Log P: 10.659741
• Molar Refractivity: 234.7014 cm^3
• Polarizability: 83.56118 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 160-162°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T887210

Candesartan analog as angiotensin II antagonist.

REFERENCES

• Bakshi, M., et al.: J. Pharm. Biomed. Anal., 28, 1011 (2002)