6-(3-chlorophenyl)-5-(hydroxymethyl)-1-methylpiperidin-2-one

• ChemBase ID: 277956
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: N1(C(c2cc(Cl)ccc2)C(CCC1=O)CO)C
• Canonical SMILES: OCC1CCC(=O)N(C1c1cccc(c1)Cl)C
• InChI: InChI=1S/C13H16ClNO2/c1-15-12(17)6-5-10(8-16)13(15)9-3-2-4-11(14)7-9/h2-4,7,10,13,16H,5-6,8H2,1H3
• InChIKey: DSSCUKHWZZZACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-5-(hydroxymethyl)-1-methylpiperidin-2-one
• IUPAC Traditional name: 6-(3-chlorophenyl)-5-(hydroxymethyl)-1-methylpiperidin-2-one
• Synonyms: 6-(3-chlorophenyl)-5-(hydroxymethyl)-1-methylpiperidin-2-one

Database IDs

• MDL Number: MFCD19982467
• PubChem SID: 164333866
• PubChem CID: 53621915

CALCULATED PROPERTIES

• Acid pKa: 15.409462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4467708
• LogD (pH = 7.4): 1.4467713
• Log P: 1.4467713
• Molar Refractivity: 67.1447 cm^3
• Polarizability: 26.194475 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%