potassium [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)-1H-imidazol-5-yl]methanol [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanolate

• ChemBase ID: 172400
• Molecular Formular: C44H45Cl2KN12O2
• Molecular Mass: 883.9116
• Monoisotopic Mass: 882.28025578
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C[O-])Cl)CCCC)c1nn[nH]n1.C(c1ccc(cc1)c1ccccc1c1n[nH]nn1)n1c(nc(c1CO)Cl)CCCC.[K+]
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl.CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C[O-])Cl.[K+]
• InChI: InChI=1S/C22H23ClN6O.C22H22ClN6O.K/c2*1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28);4-7,9-12H,2-3,8,13-14H2,1H3,(H,25,26,27,28);/q;-1;+1
• InChIKey: QQRADPNTNZGLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](^2H₄)phenyl}methyl)-1H-imidazol-5-yl]methanol [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanolate
• IUPAC Traditional name: potassium [2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](^2H₄)phenyl}methyl)imidazol-4-yl]methanol [2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-4-yl]methanolate
• Synonyms: 2-Butyl-4-chloro-1-[[2’-(1H-tetrazol-5yl)[1,1’-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol Potassium Salt; Cozaar; MK-954; DuP753; Losartan Potassium Salt

Database IDs

• CAS Number: 124750-99-8
• PubChem SID: 164228310
• PubChem CID: 46782080

CALCULATED PROPERTIES

• Acid pKa: 7.399772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0622497
• LogD (pH = 7.4): 4.7956624
• Log P: 5.084907
• Molar Refractivity: 131.8496 cm^3
• Polarizability: 46.480923 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 263-265°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L470500

A nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.

REFERENCES

• Chiu, T.A., et al.: J. Pharmacol. Exp. Ther., 252, 711 (1990)
• McIntyre, M., et al.: Pharmacol. Ther., 74, 181 (1990)
• Pitt, B., et al.: Lancet, 355, 1582 (2000)