piperidin-3-one hydrate hydrochloride

• ChemBase ID: 70430
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: N1CC(=O)CCC1.Cl.O
• Canonical SMILES: O=C1CCCNC1.O.Cl
• InChI: InChI=1S/C5H9NO.ClH.H2O/c7-5-2-1-3-6-4-5;;/h6H,1-4H2;1H;1H2
• InChIKey: JTFOMVYAEVZHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-one hydrate hydrochloride
• IUPAC Traditional name: piperidin-3-one hydrate hydrochloride
• Synonyms: Piperidin-3-one hydrochloride hydrate

Database IDs

• MDL Number: MFCD11111508
• PubChem SID: 162103494
• PubChem CID: 56924524

CALCULATED PROPERTIES

• Acid pKa: 17.187994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8403375
• LogD (pH = 7.4): -0.36484468
• Log P: -0.15826668
• Molar Refractivity: 27.2244 cm^3
• Polarizability: 10.811152 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%