3-methylpiperidin-4-one hydrochloride

• ChemBase ID: 801046
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: Cl.C1(=O)CCNCC1C
• Canonical SMILES: O=C1CCNCC1C.Cl
• InChI: InChI=1S/C6H11NO.ClH/c1-5-4-7-3-2-6(5)8;/h5,7H,2-4H2,1H3;1H
• InChIKey: GCQBLKABRBKHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidin-4-one hydrochloride
• IUPAC Traditional name: 3-methylpiperidin-4-one hydrochloride
• Synonyms: 3-Methyl-piperidin-4-one hydrochloride

Database IDs

• CAS Number: 4629-78-1

CALCULATED PROPERTIES

• Acid pKa: 17.920343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.312942
• LogD (pH = 7.4): -0.59180415
• Log P: 0.33307114
• Molar Refractivity: 31.7433 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%