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

• ChemBase ID: 163590
• Molecular Formular: C26H24N6O3
• Molecular Mass: 468.50716
• Monoisotopic Mass: 468.19098866
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)c(n2)OCC
• InChI: InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)
• InChIKey: BCPWNYREAURMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethoxy-1-({4-[2-(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-(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 Ethyl Ester; Candesartan Ethyl Ester

Database IDs

• CAS Number: 139481-58-6
• PubChem SID: 162257725
• PubChem CID: 9869241

CALCULATED PROPERTIES

• Acid pKa: 4.233034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2510858
• LogD (pH = 7.4): 3.7789924
• Log P: 5.3791103
• Molar Refractivity: 144.4352 cm^3
• Polarizability: 52.934093 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 157-159°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C175570

Candesartan analog as angiotensin II antagonist.

REFERENCES

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