piperidin-4-one hydrochloride

• ChemBase ID: 34695
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: N1CCC(=O)CC1.Cl
• Canonical SMILES: O=C1CCNCC1.Cl
• InChI: InChI=1S/C5H9NO.ClH/c7-5-1-3-6-4-2-5;/h6H,1-4H2;1H
• InChIKey: GJQNVZVOTKFLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-one hydrochloride
• IUPAC Traditional name: 4-piperidinone hydrochloride
• Synonyms: Piperidin-4-one hydrochloride

Database IDs

• CAS Number: 41979-39-9
• MDL Number: MFCD00041019
• PubChem SID: 160998002
• PubChem CID: 3084851

CALCULATED PROPERTIES

• Acid pKa: 17.855536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.751681
• LogD (pH = 7.4): -1.0187186
• Log P: -0.20991515
• Molar Refractivity: 27.1688 cm^3
• Polarizability: 10.811152 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): -0.471

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%