1-phenylpiperidin-4-one hydrochloride

• ChemBase ID: 88700
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: N1(c2ccccc2)CCC(=O)CC1.Cl
• Canonical SMILES: O=C1CCN(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13NO.ClH/c13-11-6-8-12(9-7-11)10-4-2-1-3-5-10;/h1-5H,6-9H2;1H
• InChIKey: HJEBZLGYRSNAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperidin-4-one hydrochloride
• IUPAC Traditional name: 1-phenylpiperidin-4-one hydrochloride
• Synonyms: 1-Phenylpiperidin-4-one hydrochloride 95+%

Database IDs

• CAS Number: 6328-93-4
• MDL Number: MFCD02093534
• PubChem SID: 162075621
• PubChem CID: 44119528

CALCULATED PROPERTIES

• Acid pKa: 18.281229
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.040286
• LogD (pH = 7.4): 2.063943
• Log P: 2.064253
• Molar Refractivity: 52.962 cm^3
• Polarizability: 20.022024 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant