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

• ChemBase ID: 69809
• Molecular Formular: C43H34N6O3
• Molecular Mass: 682.76846
• Monoisotopic Mass: 682.26923898
• SMILES: c1(n(c2c(n1)cccc2C(=O)O)Cc1ccc(cc1)c1c(cccc1)c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)O
• InChI: InChI=1S/C43H34N6O3/c1-2-52-42-44-38-24-14-23-37(41(50)51)39(38)48(42)29-30-25-27-31(28-26-30)35-21-12-13-22-36(35)40-45-46-47-49(40)43(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-28H,2,29H2,1H3,(H,50,51)
• InChIKey: VBMKOTRJWPIKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid
• IUPAC Traditional name: 2-ethoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid
• Synonyms: Trityl candesartan; 2-Ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid; N-Trityl Candesartan; 2-Ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acid

Database IDs

• CAS Number: 139481-72-4
• MDL Number: MFCD08436154
• PubChem SID: 162035534
• PubChem CID: 10312563

CALCULATED PROPERTIES

• Acid pKa: 2.9726877
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 7.4107485
• LogD (pH = 7.4): 6.47244
• Log P: 9.693142
• Molar Refractivity: 225.1837 cm^3
• Polarizability: 79.60399 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 161-163°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T887205

Candesartan analog as angiotensin II antagonist.

REFERENCES

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