piperidin-4-one hydrate hydrochloride

• ChemBase ID: 69680
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: N1CCC(=O)CC1.O.Cl
• Canonical SMILES: O=C1CCNCC1.O.Cl
• InChI: InChI=1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2
• InChIKey: SXWRTZOXMUOJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-one hydrate hydrochloride
• IUPAC Traditional name: 4-piperidinone hydrate hydrochloride
• Synonyms: Piperidine-4,4-diol hydrochloride; 4-Oxopiperidine hydrochloride hydrate; Piperidin-4-one hydrochloride hydrate 97%; piperidin-4-one hydrochloride hydrate; Piperidin-4-one HCl H2O; 4-Piperidonemonohydrate hydrochloride

Database IDs

• CAS Number: 40064-34-4
• MDL Number: MFCD00012776
• PubChem SID: 162035406
• PubChem CID: 2723901

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

• Apperance: white solid
• Melting Point: 94-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl, H2O