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

• ChemBase ID: 273059
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: N1(C(=O)C(CC1)NC)c1c(Cl)cccc1.Cl
• Canonical SMILES: CNC1CCN(C1=O)c1ccccc1Cl.Cl
• InChI: InChI=1S/C11H13ClN2O.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: GVNPXFOFCOZRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483253
• PubChem SID: 164328969
• PubChem CID: 54592737

CALCULATED PROPERTIES

• Acid pKa: 17.649473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5254612
• LogD (pH = 7.4): 0.1438262
• Log P: 1.2879086
• Molar Refractivity: 59.6177 cm^3
• Polarizability: 23.413443 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%