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

• ChemBase ID: 55763
• Molecular Formular: C10H12Cl2N2O
• Molecular Mass: 247.12108
• Monoisotopic Mass: 246.03266837
• SMILES: C1C(=O)N(CC1N)c1ccc(cc1)Cl.Cl
• Canonical SMILES: NC1CN(C(=O)C1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H11ClN2O.ClH/c11-7-1-3-9(4-2-7)13-6-8(12)5-10(13)14;/h1-4,8H,5-6,12H2;1H
• InChIKey: IVCPWUZGCDFDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60655-93-8
• MDL Number: MFCD09743239
• PubChem SID: 162060526
• PubChem CID: 53433785

CALCULATED PROPERTIES

• Acid pKa: 19.048826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9521843
• LogD (pH = 7.4): -0.49242562
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false