{1-[(2-chlorophenyl)methyl]-4,5-dimethyl-1H-imidazol-2-yl}methanol

• ChemBase ID: 796034
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: C(O)c1n(c(c(n1)C)C)Cc1c(cccc1)Cl
• Canonical SMILES: OCc1nc(c(n1Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C13H15ClN2O/c1-9-10(2)16(13(8-17)15-9)7-11-5-3-4-6-12(11)14/h3-6,17H,7-8H2,1-2H3
• InChIKey: XEVNZJFGNMWEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-chlorophenyl)methyl]-4,5-dimethyl-1H-imidazol-2-yl}methanol
• IUPAC Traditional name: {1-[(2-chlorophenyl)methyl]-4,5-dimethylimidazol-2-yl}methanol
• Synonyms: (1-(2-chlorobenzyl)-4,5-dimethyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

• Acid pKa: 14.044668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.407082
• LogD (pH = 7.4): 2.023986
• Log P: 2.0437179
• Molar Refractivity: 69.211 cm^3
• Polarizability: 26.353703 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%