1-ethyl-2,3-dimethylpiperidin-4-one hydrochloride

• ChemBase ID: 76768
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: N1(C(C(C(=O)CC1)C)C)CC.Cl
• Canonical SMILES: CCN1CCC(=O)C(C1C)C.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-4-10-6-5-9(11)7(2)8(10)3;/h7-8H,4-6H2,1-3H3;1H
• InChIKey: POMNDZFUXBNNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3-dimethylpiperidin-4-one hydrochloride
• IUPAC Traditional name: 1-ethyl-2,3-dimethylpiperidin-4-one hydrochloride
• Synonyms: 2,3-Dimethyl-1-ethylpiperidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD09864825
• PubChem SID: 162041671
• PubChem CID: 44118591

CALCULATED PROPERTIES

• Acid pKa: 17.905087
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.79902124
• LogD (pH = 7.4): 0.9344489
• Log P: 1.4895021
• Molar Refractivity: 46.2054 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant