4-(aminomethyl)pyrrolidin-2-one

• ChemBase ID: 116902
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: N1C(=O)CC(C1)CN
• Canonical SMILES: NCC1CNC(=O)C1
• InChI: InChI=1S/C5H10N2O/c6-2-4-1-5(8)7-3-4/h4H,1-3,6H2,(H,7,8)
• InChIKey: TXFBWVRKVAEOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)pyrrolidin-2-one
• Synonyms: 4-(aminomethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 676627-00-2
• MDL Number: MFCD09744146
• PubChem SID: 162101751
• PubChem CID: 19757933

CALCULATED PROPERTIES

• Acid pKa: 14.835431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.725174
• LogD (pH = 7.4): -4.0010643
• Log P: -1.7166401
• Molar Refractivity: 30.2169 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

• Partition Coefficient: -1.476

Product Information

• Purity: 95+%