1-(2-hydroxyethyl)-2,3-dimethylpiperidin-4-one hydrochloride

• ChemBase ID: 76556
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1(C(C(C(=O)CC1)C)C)CCO.Cl
• Canonical SMILES: CC1C(C)C(=O)CCN1CCO.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7-8(2)10(5-6-11)4-3-9(7)12;/h7-8,11H,3-6H2,1-2H3;1H
• InChIKey: CCCLYSLIJZWSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-2,3-dimethylpiperidin-4-one hydrochloride
• IUPAC Traditional name: 1-(2-hydroxyethyl)-2,3-dimethylpiperidin-4-one hydrochloride
• Synonyms: 2,3-Dimethyl-1-(2-hydroxyethyl)piperidin-4-one hydrochloride; 2,3-Dimethyl-1-(2-hydroxyethyl)-4-oxopiperidine hydrochloride

Database IDs

• MDL Number: MFCD09864809
• PubChem SID: 162041460
• PubChem CID: 44118575

CALCULATED PROPERTIES

• Acid pKa: 15.585822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3442595
• LogD (pH = 7.4): 0.19399753
• Log P: 0.44259208
• Molar Refractivity: 47.7491 cm^3
• Polarizability: 18.79993 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant