2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethan-1-one hydrochloride

• ChemBase ID: 263002
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1(CC(=O)c2cc(ccc2)C)ncc[nH]1.Cl
• Canonical SMILES: Cc1cccc(c1)C(=O)Cc1ncc[nH]1.Cl
• InChI: InChI=1S/C12H12N2O.ClH/c1-9-3-2-4-10(7-9)11(15)8-12-13-5-6-14-12;/h2-7H,8H2,1H3,(H,13,14);1H
• InChIKey: XFRYWOIXRWWJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethanone hydrochloride
• Synonyms: 2-(1H-imidazol-2-yl)-1-(3-methylphenyl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD13195940
• PubChem SID: 164318912
• PubChem CID: 45792215

CALCULATED PROPERTIES

• Acid pKa: 11.729653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4171028
• LogD (pH = 7.4): 2.1007075
• Log P: 2.1377294
• Molar Refractivity: 58.6559 cm^3
• Polarizability: 22.233343 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%