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

• ChemBase ID: 267944
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(C(=O)CC(C1)N)C(C)C.Cl
• Canonical SMILES: CC(N1CC(CC1=O)N)C.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-5(2)9-4-6(8)3-7(9)10;/h5-6H,3-4,8H2,1-2H3;1H
• InChIKey: IPMDUJVFDRXQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864325
• PubChem SID: 164323854
• PubChem CID: 47003172

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

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%