2-(6-methylpyridin-2-yl)-1-phenylethan-1-one hydrochloride

• ChemBase ID: 17877
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(C(=O)Cc2nc(ccc2)C)ccccc1.Cl
• Canonical SMILES: Cc1cccc(n1)CC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C14H13NO.ClH/c1-11-6-5-9-13(15-11)10-14(16)12-7-3-2-4-8-12;/h2-9H,10H2,1H3;1H
• InChIKey: GIUTYJYWCHCUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methylpyridin-2-yl)-1-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-(6-methylpyridin-2-yl)-1-phenylethanone hydrochloride
• Synonyms: 2-(6-Methyl-pyridin-2-yl)-1-phenyl-ethanone hydrochloride

Database IDs

• MDL Number: MFCD00035340
• PubChem SID: 160981184
• PubChem CID: 45075171

CALCULATED PROPERTIES

• Acid pKa: 12.465825
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.531868
• LogD (pH = 7.4): 2.662645
• Log P: 2.6647813
• Molar Refractivity: 63.2453 cm^3
• Polarizability: 24.53956 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false