5-(aminomethyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 28390
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: N1C(=O)CCC1CN.Cl
• Canonical SMILES: NCC1CCC(=O)N1.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c6-3-4-1-2-5(8)7-4;/h4H,1-3,6H2,(H,7,8);1H
• InChIKey: UJBDBOYWHDPFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)pyrrolidin-2-one hydrochloride
• Synonyms: 5-(Aminomethyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09701392
• PubChem SID: 160991697
• PubChem CID: 14143190

CALCULATED PROPERTIES

• Acid pKa: 14.683892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2624836
• LogD (pH = 7.4): -3.084241
• Log P: -1.316826
• Molar Refractivity: 29.8779 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -1.398

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%