1-(4-amino-2-chlorophenyl)pyrrolidin-2-one

• ChemBase ID: 252776
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1(c2c(cc(cc2)N)Cl)C(=O)CCC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCCC1=O
• InChI: InChI=1S/C10H11ClN2O/c11-8-6-7(12)3-4-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5,12H2
• InChIKey: HFOLSRFQZMMEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-amino-2-chlorophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-amino-2-chlorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD08691131
• PubChem SID: 164308686
• PubChem CID: 16227415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0746653
• LogD (pH = 7.4): 1.0771127
• Log P: 1.0771439
• Molar Refractivity: 56.4374 cm^3
• Polarizability: 21.202663 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.51

Product Information

• Purity: 95%