2-ethylpiperidin-3-one hydrochloride

• ChemBase ID: 801043
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: Cl.C1CCNC(C1=O)CC
• Canonical SMILES: CCC1NCCCC1=O.Cl
• InChI: InChI=1S/C7H13NO.ClH/c1-2-6-7(9)4-3-5-8-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: RKYYSPXEELHYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpiperidin-3-one hydrochloride
• IUPAC Traditional name: 2-ethylpiperidin-3-one hydrochloride
• Synonyms: 2-Ethyl-piperidin-3-one hydrochloride

CALCULATED PROPERTIES

• Acid pKa: 18.01048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96624655
• LogD (pH = 7.4): 0.6252195
• Log P: 0.93301994
• Molar Refractivity: 36.2423 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%