4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one hydrochloride

• ChemBase ID: 243208
• Molecular Formular: C11H13Cl2FN2O
• Molecular Mass: 279.1381232
• Monoisotopic Mass: 278.03889663
• SMILES: N1(C(=O)CC(C1c1cc(c(cc1)Cl)F)N)C.Cl
• Canonical SMILES: NC1CC(=O)N(C1c1ccc(c(c1)F)Cl)C.Cl
• InChI: InChI=1S/C11H12ClFN2O.ClH/c1-15-10(16)5-9(14)11(15)6-2-3-7(12)8(13)4-6;/h2-4,9,11H,5,14H2,1H3;1H
• InChIKey: MMHDDFTYCJCWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22578622
• PubChem SID: 164299118
• PubChem CID: 71757200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6885704
• LogD (pH = 7.4): -0.23720163
• Log P: 1.1491756
• Molar Refractivity: 59.3236 cm^3
• Polarizability: 23.159313 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.054

Product Information

• Purity: 95%