4-amino-1-methylpyrrolidin-2-one

• ChemBase ID: 116492
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1(=O)N(CC(C1)N)C
• Canonical SMILES: NC1CC(=O)N(C1)C
• InChI: InChI=1S/C5H10N2O/c1-7-3-4(6)2-5(7)8/h4H,2-3,6H2,1H3
• InChIKey: WBYJZPAHGAGMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-methylpyrrolidin-2-one
• Synonyms: 4-Amino-1-methyl-2-pyrrolidinone hydrochloride; 4-amino-1-methylpyrrolidin-2-one

Database IDs

• CAS Number: 933744-16-2
• MDL Number: MFCD09971175; MFCD09864324
• PubChem SID: 162101002
• PubChem CID: 43521024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.26766
• LogD (pH = 7.4): -2.9077368
• Log P: -1.3818111
• Molar Refractivity: 30.0196 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.445
• Hydrophobicity(logP): -0.36

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl