2-(1H-imidazol-2-yl)-1-phenylethan-1-one hydrochloride

• ChemBase ID: 252697
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1(CC(=O)c2ccccc2)ncc[nH]1.Cl
• Canonical SMILES: O=C(c1ccccc1)Cc1ncc[nH]1.Cl
• InChI: InChI=1S/C11H10N2O.ClH/c14-10(8-11-12-6-7-13-11)9-4-2-1-3-5-9;/h1-7H,8H2,(H,12,13);1H
• InChIKey: NKLVQCJYDKQJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-phenylethanone hydrochloride
• Synonyms: 2-(1H-imidazol-2-yl)-1-phenylethanone hydrochloride

Database IDs

• CAS Number: 52855-74-0
• MDL Number: MFCD07701064
• PubChem SID: 164308607
• PubChem CID: 22258221

CALCULATED PROPERTIES

• Acid pKa: 11.715979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90366143
• LogD (pH = 7.4): 1.5871288
• Log P: 1.624308
• Molar Refractivity: 53.6147 cm^3
• Polarizability: 20.468302 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%
• Salt Data: HCl