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

• ChemBase ID: 76553
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: N1(C(C(C(=O)CC1)C)C)CCCO.Cl
• Canonical SMILES: CC1C(C)C(=O)CCN1CCCO.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-8-9(2)11(5-3-7-12)6-4-10(8)13;/h8-9,12H,3-7H2,1-2H3;1H
• InChIKey: FUMCYDPNCQRSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864808
• PubChem SID: 162041457
• PubChem CID: 44118574

CALCULATED PROPERTIES

• Acid pKa: 15.928724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5202788
• LogD (pH = 7.4): 0.12992664
• Log P: 0.5025518
• Molar Refractivity: 52.6145 cm^3
• Polarizability: 20.638803 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant