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

• ChemBase ID: 166291
• Molecular Formular: C21H20Cl2N6
• Molecular Mass: 427.3297
• Monoisotopic Mass: 426.11265003
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1Cl)Cl)CCCC)c1nn[nH]n1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl)Cl
• InChI: InChI=1S/C21H20Cl2N6/c1-2-3-8-18-24-19(22)20(23)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,25,26,27,28)
• InChIKey: KUSIPNNIJUARFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(2-butyl-4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-{4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl}phenyl)-2H-1,2,3,4-tetrazole
• Synonyms: Losartan Impurity K; 5-Deshydroxymethyl-5-chloro Losartan (Losartan Impurity K)

Database IDs

• CAS Number: 1159977-26-0
• PubChem SID: 162260424
• PubChem CID: 46781136

CALCULATED PROPERTIES

• Acid pKa: 7.399727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.1674
• LogD (pH = 7.4): 5.887154
• Log P: 6.1763005
• Molar Refractivity: 129.9621 cm^3
• Polarizability: 45.923748 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D290015

Losartan impurity K.