4-amino-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 245414
• Molecular Formular: C10H11Cl2FN2O
• Molecular Mass: 265.1115432
• Monoisotopic Mass: 264.02324656
• SMILES: N1(C(=O)CC(C1)N)c1cc(c(cc1)Cl)F.Cl
• Canonical SMILES: NC1CC(=O)N(C1)c1ccc(c(c1)F)Cl.Cl
• InChI: InChI=1S/C10H10ClFN2O.ClH/c11-8-2-1-7(4-9(8)12)14-5-6(13)3-10(14)15;/h1-2,4,6H,3,5,13H2;1H
• InChIKey: KOUIZSKUTCFESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD23144058
• PubChem SID: 164301324
• PubChem CID: 71757705

CALCULATED PROPERTIES

• Acid pKa: 19.043356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8980953
• LogD (pH = 7.4): -0.6316755
• Log P: 1.0228939
• Molar Refractivity: 54.8184 cm^3
• Polarizability: 21.325907 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): 2.323

Product Information

• Purity: 95%