1-benzylpiperidin-4-one hydrochloride

• ChemBase ID: 88503
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N1(Cc2ccccc2)CCC(=O)CC1.Cl
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;/h1-5H,6-10H2;1H
• InChIKey: IPFLWJCPYGCLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-4-one hydrochloride
• IUPAC Traditional name: 1-benzylpiperidin-4-one hydrochloride
• Synonyms: 1-Benzyl-4-oxopiperidine hydrochloride; 1-Benzylpiperidin-4-one hydrochloride

Database IDs

• CAS Number: 20821-52-7
• PubChem SID: 162075449
• PubChem CID: 22145482

CALCULATED PROPERTIES

• Acid pKa: 17.897705
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54447687
• LogD (pH = 7.4): 1.7927368
• Log P: 1.8976059
• Molar Refractivity: 57.0761 cm^3
• Polarizability: 22.258698 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%