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

• ChemBase ID: 270197
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: C(=O)(Cc1ncc[nH]1)c1c(C)cccc1.Cl
• Canonical SMILES: O=C(c1ccccc1C)Cc1ncc[nH]1.Cl
• InChI: InChI=1S/C12H12N2O.ClH/c1-9-4-2-3-5-10(9)11(15)8-12-13-6-7-14-12;/h2-7H,8H2,1H3,(H,13,14);1H
• InChIKey: BOCQGSURVRLJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167231
• PubChem SID: 164326107
• PubChem CID: 50988132

CALCULATED PROPERTIES

• Acid pKa: 11.734984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4171124
• LogD (pH = 7.4): 2.1007686
• Log P: 2.1377294
• Molar Refractivity: 58.6559 cm^3
• Polarizability: 22.234123 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%