1-benzylpiperidin-3-one hydrochloride

• ChemBase ID: 68806
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N1(CC(=O)CCC1)Cc1ccccc1.Cl
• Canonical SMILES: O=C1CCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H
• InChIKey: OVWSFXNSJDMRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-3-one hydrochloride
• IUPAC Traditional name: 1-benzylpiperidin-3-one hydrochloride
• Synonyms: 1-Benzyl-3-piperidone hydrochloride; 1-Benzylpiperidin-3-one hydrochloride

Database IDs

• CAS Number: 50606-58-1
• MDL Number: MFCD00150096; MFCD00012791
• PubChem SID: 162034536
• PubChem CID: 3084924

CALCULATED PROPERTIES

• Acid pKa: 18.670834
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3205321
• LogD (pH = 7.4): 1.9318047
• Log P: 1.9492544
• Molar Refractivity: 57.1317 cm^3
• Polarizability: 22.258696 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%