{1-[(4-methylphenyl)methyl]-1H-imidazol-2-yl}methanol hydrochloride

• ChemBase ID: 36969
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: n1(c(ncc1)CO)Cc1ccc(cc1)C.Cl
• Canonical SMILES: OCc1nccn1Cc1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-10-2-4-11(5-3-10)8-14-7-6-13-12(14)9-15;/h2-7,15H,8-9H2,1H3;1H
• InChIKey: NOPRHNKLAJYPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methylphenyl)methyl]-1H-imidazol-2-yl}methanol hydrochloride
• IUPAC Traditional name: {1-[(4-methylphenyl)methyl]imidazol-2-yl}methanol hydrochloride
• Synonyms: [1-(4-Methylbenzyl)-1H-imidazol-2-yl]methanol hydrochloride

Database IDs

• MDL Number: MFCD12028056
• PubChem SID: 161000276
• PubChem CID: 46736981

CALCULATED PROPERTIES

• Acid pKa: 13.999502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2518165
• LogD (pH = 7.4): 1.613857
• Log P: 1.622163
• Molar Refractivity: 59.7062 cm^3
• Polarizability: 22.717983 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false