3-(3-amino-4-fluorophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 262935
• Molecular Formular: C9H9FN2O2
• Molecular Mass: 196.1783632
• Monoisotopic Mass: 196.06480576
• SMILES: N1(C(=O)OCC1)c1cc(c(cc1)F)N
• Canonical SMILES: O=C1OCCN1c1ccc(c(c1)N)F
• InChI: InChI=1S/C9H9FN2O2/c10-7-2-1-6(5-8(7)11)12-3-4-14-9(12)13/h1-2,5H,3-4,11H2
• InChIKey: SHBBJNLITPWBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-4-fluorophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(3-amino-4-fluorophenyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(3-amino-4-fluorophenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD11167822
• PubChem SID: 164318845
• PubChem CID: 28740377

CALCULATED PROPERTIES

• Acid pKa: 18.395624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8364669
• LogD (pH = 7.4): 0.83656317
• Log P: 0.8365644
• Molar Refractivity: 48.6083 cm^3
• Polarizability: 17.925884 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.259

Product Information

• Purity: 95%