{1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazol-5-yl}methanol

• ChemBase ID: 163233
• Molecular Formular: C15H18BrClN2O
• Molecular Mass: 357.67322
• Monoisotopic Mass: 356.02910289
• SMILES: n1c(n(c(c1Cl)CO)Cc1ccc(cc1)Br)CCCC
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)Br)CO)Cl
• InChI: InChI=1S/C15H18BrClN2O/c1-2-3-4-14-18-15(17)13(10-20)19(14)9-11-5-7-12(16)8-6-11/h5-8,20H,2-4,9-10H2,1H3
• InChIKey: LOSZLEJFCKVKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazol-5-yl}methanol
• IUPAC Traditional name: {3-[(4-bromophenyl)methyl]-2-butyl-5-chloroimidazol-4-yl}methanol
• Synonyms: 1-[(4-Bromophenyl)methyl]-2-butyl-4-chloro-1H-imidazole-5-methanol; 2-Butyl-1-(4-bromobenzyl)-4-chloro-5-(hydroxymethyl)-1H-imidazole; 1-(4-bromobenzyl)-2-butyl-4-chloro-1h-imidazole-5-methanol

Database IDs

• CAS Number: 151012-31-6
• PubChem SID: 162257368
• PubChem CID: 10473552

CALCULATED PROPERTIES

• Acid pKa: 14.273295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.243946
• LogD (pH = 7.4): 4.261066
• Log P: 4.2612886
• Molar Refractivity: 86.974 cm^3
• Polarizability: 32.982662 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 90-92°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B690465

Intermediate in the preparation of Losartan derivatives.