5-(2-{4-[(2-butyl-4-chloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole; trifluoroacetic acid

• ChemBase ID: 166292
• Molecular Formular: C23H22ClF3N6O2
• Molecular Mass: 506.9079896
• Monoisotopic Mass: 506.14448631
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1)Cl)CCCC)c1nn[nH]n1.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl
• InChI: InChI=1S/C21H21ClN6.C2HF3O2/c1-2-3-8-20-23-19(22)14-28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-24-26-27-25-21;3-2(4,5)1(6)7/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,27);(H,6,7)
• InChIKey: CWCARXJHPHLZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(2-butyl-4-chloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole; trifluoroacetic acid
• IUPAC Traditional name: 5-(2-{4-[(2-butyl-4-chloroimidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole; trifluoroacetic acid
• Synonyms: Dehydroxymethyl Losartan Trifluoroacetate Salt; Losartan Impurity C; Deshydroxymethyl Losartan Trifluoroacetate Salt

Database IDs

• CAS Number: 1215727-33-5
• PubChem SID: 162260425
• PubChem CID: 46781137

CALCULATED PROPERTIES

• Acid pKa: 7.399857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.915192
• LogD (pH = 7.4): 5.6806097
• Log P: 5.9701114
• Molar Refractivity: 125.1562 cm^3
• Polarizability: 44.01153 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 63-65°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D290020

Losartan Impurity C.

REFERENCES

• Duncia, J.V., et al.: J. Med. Chem., 33, 1312 (1990)