2-ethoxy-1-[(4-{2-[1-(2H5)ethyl-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid

• ChemBase ID: 168454
• Molecular Formular: C26H24N6O3
• Molecular Mass: 468.50716
• Monoisotopic Mass: 468.19098866
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1CC)OCC)C(=O)O
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1CC)c(ccc2)C(=O)O
• InChI: InChI=1S/C26H24N6O3/c1-3-32-24(28-29-30-32)20-9-6-5-8-19(20)18-14-12-17(13-15-18)16-31-23-21(25(33)34)10-7-11-22(23)27-26(31)35-4-2/h5-15H,3-4,16H2,1-2H3,(H,33,34)
• InChIKey: YDHVZUNUEWIVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[(4-{2-[1-(^2H₅)ethyl-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-(^2H₅)ethyl-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid
• Synonyms: 2-Ethoxy-1-[[2'-[1-(ethyl-d5)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid; 1H-1-Ethyl-d5 Candesartan

Database IDs

• CAS Number: 1246818-70-1
• PubChem SID: 162262586
• PubChem CID: 71316548

CALCULATED PROPERTIES

• Acid pKa: 2.9726954
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6106012
• LogD (pH = 7.4): 1.6722925
• Log P: 4.892924
• Molar Refractivity: 154.8821 cm^3
• Polarizability: 52.674736 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 185-188°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E900862

Labelled Candesartan (C175575) impurity.