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

• ChemBase ID: 30878
• Molecular Formular: C10H12ClFN2O
• Molecular Mass: 230.6664832
• Monoisotopic Mass: 230.06221891
• SMILES: N1(C(=O)CC(C1)N)c1c(F)cccc1.Cl
• Canonical SMILES: NC1CC(=O)N(C1)c1ccccc1F.Cl
• InChI: InChI=1S/C10H11FN2O.ClH/c11-8-3-1-2-4-9(8)13-6-7(12)5-10(13)14;/h1-4,7H,5-6,12H2;1H
• InChIKey: JQZOPHRDQIMMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506522
• PubChem SID: 160994185
• PubChem CID: 46736459

CALCULATED PROPERTIES

• Acid pKa: 18.98942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4135065
• LogD (pH = 7.4): -0.95371646
• Log P: 0.4188492
• Molar Refractivity: 50.0136 cm^3
• Polarizability: 19.371674 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