4-amino-1-benzylpyrrolidin-2-one hydrochloride

• ChemBase ID: 258835
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(C(=O)CC(C1)N)Cc1ccccc1.Cl
• Canonical SMILES: NC1CN(C(=O)C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-10-6-11(14)13(8-10)7-9-4-2-1-3-5-9;/h1-5,10H,6-8,12H2;1H
• InChIKey: BWOHUVMBCGXODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-benzylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-benzylpyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-1-benzylpyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743237
• PubChem SID: 164314745
• PubChem CID: 18541766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.610289
• LogD (pH = 7.4): -1.4633667
• Log P: 0.34266195
• Molar Refractivity: 54.6322 cm^3
• Polarizability: 21.539526 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%