3-(methylamino)pyrrolidin-2-one hydrochloride

• ChemBase ID: 244278
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: C1(=O)NCCC1NC.Cl
• Canonical SMILES: CNC1CCNC1=O.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c1-6-4-2-3-7-5(4)8;/h4,6H,2-3H2,1H3,(H,7,8);1H
• InChIKey: PHRDDAKZHVJOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 3-(methylamino)pyrrolidin-2-one hydrochloride
• Synonyms: 3-(methylamino)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22628494
• PubChem SID: 164300188
• PubChem CID: 71757469

CALCULATED PROPERTIES

• Acid pKa: 14.544579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.204433
• LogD (pH = 7.4): -2.6889112
• Log P: -1.1977706
• Molar Refractivity: 30.1386 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.307

Product Information

• Purity: 95%