5,5-dimethylpyrrolidin-3-one hydrochloride

• ChemBase ID: 244516
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: N1C(CC(=O)C1)(C)C.Cl
• Canonical SMILES: O=C1CNC(C1)(C)C.Cl
• InChI: InChI=1S/C6H11NO.ClH/c1-6(2)3-5(8)4-7-6;/h7H,3-4H2,1-2H3;1H
• InChIKey: BQJHXMKWNWPOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethylpyrrolidin-3-one hydrochloride
• IUPAC Traditional name: 5,5-dimethylpyrrolidin-3-one hydrochloride
• Synonyms: 5,5-dimethylpyrrolidin-3-one hydrochloride

Database IDs

• MDL Number: MFCD19690564
• PubChem SID: 164300426
• PubChem CID: 71757523

CALCULATED PROPERTIES

• Acid pKa: 17.04391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.211993
• LogD (pH = 7.4): -0.4779233
• Log P: 0.25022382
• Molar Refractivity: 31.5264 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%