1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one hydrochloride

• ChemBase ID: 273721
• Molecular Formular: C11H14ClFN2O
• Molecular Mass: 244.6930632
• Monoisotopic Mass: 244.07786898
• SMILES: N1(C(=O)C(CC1)NC)c1c(F)cccc1.Cl
• Canonical SMILES: CNC1CCN(C1=O)c1ccccc1F.Cl
• InChI: InChI=1S/C11H13FN2O.ClH/c1-13-9-6-7-14(11(9)15)10-5-3-2-4-8(10)12;/h2-5,9,13H,6-7H2,1H3;1H
• InChIKey: QMEPFQFHJSOYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785546
• PubChem SID: 164329631
• PubChem CID: 54592913

CALCULATED PROPERTIES

• Acid pKa: 17.622904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9707079
• LogD (pH = 7.4): -0.29415038
• Log P: 0.8265658
• Molar Refractivity: 55.0293 cm^3
• Polarizability: 21.203833 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%