3-amino-1-methylpyrrolidin-2-one

• ChemBase ID: 58964
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1(=O)C(CCN1C)N
• Canonical SMILES: O=C1C(N)CCN1C
• InChI: InChI=1S/C5H10N2O/c1-7-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3
• InChIKey: VZDMTWJWRRUJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-methylpyrrolidin-2-one
• Synonyms: 3-Amino-1-methylpyrrolidin-2-one

Database IDs

• CAS Number: 119329-48-5
• MDL Number: MFCD09864386
• PubChem SID: 162063727
• PubChem CID: 45791133

CALCULATED PROPERTIES

• Molar Refractivity: 30.2607 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0647635
• LogD (pH = 7.4): -2.4395254
• Log P: -1.406675

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%