4-(3-aminophenyl)pyrrolidin-2-one

• ChemBase ID: 240996
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1C(=O)CC(c2cc(N)ccc2)C1
• Canonical SMILES: O=C1NCC(C1)c1cccc(c1)N
• InChI: InChI=1S/C10H12N2O/c11-9-3-1-2-7(4-9)8-5-10(13)12-6-8/h1-4,8H,5-6,11H2,(H,12,13)
• InChIKey: ZZPPSRMRIPWGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(3-aminophenyl)pyrrolidin-2-one
• Synonyms: 4-(3-aminophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD15144683
• PubChem SID: 164296906
• PubChem CID: 11206089

CALCULATED PROPERTIES

• Acid pKa: 14.780187
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06459258
• LogD (pH = 7.4): 0.08990892
• Log P: 0.090241544
• Molar Refractivity: 51.5249 cm^3
• Polarizability: 19.310518 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.642

Product Information

• Purity: 95%