1-(3-amino-4-chlorophenyl)pyrrolidin-2-one

• ChemBase ID: 31914
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1(c2cc(c(cc2)Cl)N)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H11ClN2O/c11-8-4-3-7(6-9(8)12)13-5-1-2-10(13)14/h3-4,6H,1-2,5,12H2
• InChIKey: HBHRGBJNYKUBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-amino-4-chlorophenyl)pyrrolidin-2-one
• Synonyms: 1-(3-Amino-4-chloro-phenyl)-pyrrolidin-2-one; 1-(3-amino-4-chlorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09043229
• PubChem SID: 160995221
• PubChem CID: 13062315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0768136
• LogD (pH = 7.4): 1.0771397
• Log P: 1.0771439
• Molar Refractivity: 56.4374 cm^3
• Polarizability: 21.189552 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.87

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%