1-(piperidin-4-yl)ethan-1-one hydrochloride

• ChemBase ID: 70767
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C(=O)(C)C1CCNCC1.Cl
• Canonical SMILES: CC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C7H13NO.ClH/c1-6(9)7-2-4-8-5-3-7;/h7-8H,2-5H2,1H3;1H
• InChIKey: BWWUETLSKAKGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)ethanone hydrochloride
• Synonyms: 1-(Piperidin-4-yl)ethanone hydrochloride

Database IDs

• CAS Number: 89895-06-7
• MDL Number: MFCD00044810
• PubChem SID: 162036478
• PubChem CID: 44151897

CALCULATED PROPERTIES

• Acid pKa: 18.93084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0122483
• LogD (pH = 7.4): -2.3582633
• Log P: 0.2098577
• Molar Refractivity: 36.6264 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%