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

• ChemBase ID: 116417
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1(C(=O)CC(C1)N)c1ccc(cc1)Cl
• Canonical SMILES: NC1CN(C(=O)C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN2O/c11-7-1-3-9(4-2-7)13-6-8(12)5-10(13)14/h1-4,8H,5-6,12H2
• InChIKey: ZVAQQYUVQZKQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60655-93-8
• MDL Number: MFCD12190545; MFCD09743239
• PubChem SID: 162101705
• PubChem CID: 12286451

CALCULATED PROPERTIES

• Acid pKa: 19.048826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0407972
• LogD (pH = 7.4): -0.7743778
• Log P: 0.8801919
• Molar Refractivity: 54.602 cm^3
• Polarizability: 21.560423 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.801; 1.895

Product Information

• Purity: 95+%
• Salt Data: HCl