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

• ChemBase ID: 257807
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1(C(=O)OCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1OCCN1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H9NO4/c12-9(13)7-2-1-3-8(6-7)11-4-5-15-10(11)14/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: KETFZTDHSKCSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11167854
• PubChem SID: 164313717
• PubChem CID: 22253042

CALCULATED PROPERTIES

• Acid pKa: 3.9061968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41935286
• LogD (pH = 7.4): -2.030008
• Log P: 1.1803714
• Molar Refractivity: 50.9477 cm^3
• Polarizability: 19.42976 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%