4-amino-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 116494
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)CC(C1)N)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)N)C
• InChI: InChI=1S/C7H14N2O/c1-5(2)9-4-6(8)3-7(9)10/h5-6H,3-4,8H2,1-2H3
• InChIKey: GJVWZPJQVNYMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-isopropylpyrrolidin-2-one
• Synonyms: 4-Amino-1-isopropyl-2-pyrrolidinone hydrochloride; 4-amino-1-isopropylpyrrolidin-2-one

Database IDs

• CAS Number: 936940-33-9
• MDL Number: MFCD09864325; MFCD09971176
• PubChem SID: 162101003
• PubChem CID: 43521026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5613887
• LogD (pH = 7.4): -2.4145086
• Log P: -0.6084282
• Molar Refractivity: 39.187 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.642

Product Information

• Purity: 95+%
• Salt Data: HCl