2-fluoro-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid

• ChemBase ID: 279092
• Molecular Formular: C10H8FNO4
• Molecular Mass: 225.1732232
• Monoisotopic Mass: 225.04373596
• SMILES: c1(cc(N2C(=O)OCC2)ccc1F)C(=O)O
• Canonical SMILES: O=C1OCCN1c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C10H8FNO4/c11-8-2-1-6(5-7(8)9(13)14)12-3-4-16-10(12)15/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: AXCDMXXTXDWUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
• Synonyms: 2-fluoro-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD12158660
• PubChem SID: 164335002
• PubChem CID: 54595135

CALCULATED PROPERTIES

• Acid pKa: 3.1245618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.02476
• LogD (pH = 7.4): -2.1347265
• Log P: 1.3230733
• Molar Refractivity: 51.1641 cm^3
• Polarizability: 19.240143 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%