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

• ChemBase ID: 172413
• Molecular Formular: C44H44Cl2N12O
• Molecular Mass: 827.80596
• Monoisotopic Mass: 826.31380945
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1CO)Cl)CCCC)c1nnn(n1)Cc1n(c(nc1Cl)CCCC)Cc1ccc(cc1)c1c(cccc1)c1nnn[nH]1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)Cn1nnc(n1)c1ccccc1c1ccc(cc1)Cn1c(CCCC)nc(c1CO)Cl)Cl
• InChI: InChI=1S/C44H44Cl2N12O/c1-3-5-15-39-47-41(45)37(56(39)25-29-17-21-31(22-18-29)33-11-7-9-13-35(33)43-49-53-54-50-43)27-58-52-44(51-55-58)36-14-10-8-12-34(36)32-23-19-30(20-24-32)26-57-38(28-59)42(46)48-40(57)16-6-4-2/h7-14,17-24,59H,3-6,15-16,25-28H2,1-2H3,(H,49,50,53,54)
• InChIKey: MQQJXYHBTJOQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-butyl-1-({4-[2-(2-{[2-butyl-4-chloro-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methyl}-2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-4-chloro-1H-imidazol-5-yl]methanol
• IUPAC Traditional name: [2-butyl-3-({4-[2-(2-{[2-butyl-5-chloro-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-4-yl]methyl}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-5-chloroimidazol-4-yl]methanol
• Synonyms: 2-Butyl-1-[[2'-[2-[[2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazol-5-yl]methyl]-2H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-4-chloro-1H-imidazole-5-methanol; N2-Losartanyl-losartan (Losartan Impurity)

Database IDs

• CAS Number: 230971-72-9
• PubChem SID: 164228323
• PubChem CID: 71587662

CALCULATED PROPERTIES

• Acid pKa: 4.454294
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 9.180125
• LogD (pH = 7.4): 8.757762
• Log P: 9.483494
• Molar Refractivity: 270.6539 cm^3
• Polarizability: 91.50803 Å^3
• Polar Surface Area: 153.93 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 128-130°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L470605

An impurity found in Losartan tablets.

REFERENCES

• Zhao, Z., et al.: J. Pharma. Biomed. Anal., 20, 129 (1999)