[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methyl acetate

• ChemBase ID: 159342
• Molecular Formular: C24H25ClN6O2
• Molecular Mass: 464.9473
• Monoisotopic Mass: 464.17275175
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1COC(=O)C)Cl)CCCC)c1nn[nH]n1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)COC(=O)C)Cl
• InChI: InChI=1S/C24H25ClN6O2/c1-3-4-9-22-26-23(25)21(15-33-16(2)32)31(22)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-27-29-30-28-24/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,27,28,29,30)
• InChIKey: HIUYRCVDCVFSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methyl acetate
• IUPAC Traditional name: [2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-4-yl]methyl acetate
• Synonyms: 2-Butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol 5-Acetate; O-Acetyl Losartan

Database IDs

• CAS Number: 1006062-27-6
• PubChem SID: 162253477
• PubChem CID: 46780033

CALCULATED PROPERTIES

• Acid pKa: 7.399771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.475096
• LogD (pH = 7.4): 5.2081776
• Log P: 5.49742
• Molar Refractivity: 141.0011 cm^3
• Polarizability: 50.29134 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A185300

A potential impurity of Losartan.

REFERENCES

• David, J., et al.: J. Med. Chem., 34, 2525 (1991)