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

• ChemBase ID: 264016
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c1(CC(=O)c2cc(OC)ccc2)ncc[nH]1.Cl
• Canonical SMILES: COc1cccc(c1)C(=O)Cc1ncc[nH]1.Cl
• InChI: InChI=1S/C12H12N2O2.ClH/c1-16-10-4-2-3-9(7-10)11(15)8-12-13-5-6-14-12;/h2-7H,8H2,1H3,(H,13,14);1H
• InChIKey: SLIPEPFBKBECED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196231
• PubChem SID: 164319926
• PubChem CID: 45792475

CALCULATED PROPERTIES

• Acid pKa: 11.75031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7460391
• LogD (pH = 7.4): 1.4298434
• Log P: 1.4666368
• Molar Refractivity: 60.0779 cm^3
• Polarizability: 22.988783 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%