4-amino-1-benzylpyrrolidin-2-one

• ChemBase ID: 24726
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CC(C1)N)Cc1ccccc1
• Canonical SMILES: NC1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C11H14N2O/c12-10-6-11(14)13(8-10)7-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2
• InChIKey: ZBULGGJXBMLOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 368429-69-0
• MDL Number: MFCD09743237; MFCD09971803
• PubChem SID: 160988033
• PubChem CID: 11332961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5429604
• LogD (pH = 7.4): -1.182523
• 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

• Partition Coefficient: 1.437
• Hydrophobicity(logP): 1.138

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Salt Data: HCl