4-amino-1-phenylpyrrolidin-2-one

• ChemBase ID: 116415
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)CC(C1)N)c1ccccc1
• Canonical SMILES: NC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C10H12N2O/c11-8-6-10(13)12(7-8)9-4-2-1-3-5-9/h1-5,8H,6-7,11H2
• InChIKey: UDKJUMSGHZGQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3026-59-3
• MDL Number: MFCD01687393; MFCD11986777
• PubChem SID: 162101718
• PubChem CID: 102489

CALCULATED PROPERTIES

• Acid pKa: 19.04891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.644842
• LogD (pH = 7.4): -1.3784225
• Log P: 0.27614728
• Molar Refractivity: 49.7972 cm^3
• Polarizability: 19.686518 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.303
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl