4-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid

• ChemBase ID: 257550
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C1(=O)N(c2ccc(C(=O)O)cc2)CCO1
• Canonical SMILES: O=C1OCCN1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H9NO4/c12-9(13)7-1-3-8(4-2-7)11-5-6-15-10(11)14/h1-4H,5-6H2,(H,12,13)
• InChIKey: WGADDASEFFKJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
• Synonyms: 4-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD11167850
• PubChem SID: 164313460
• PubChem CID: 28740443

CALCULATED PROPERTIES

• Acid pKa: 4.0950675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23807979
• LogD (pH = 7.4): -1.9216619
• Log P: 1.1803714
• Molar Refractivity: 50.9477 cm^3
• Polarizability: 19.429842 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%