4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase ID: 272104
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: [nH]1c(noc1=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(=O)[nH]1
• InChI: InChI=1S/C9H6N2O4/c12-8(13)6-3-1-5(2-4-6)7-10-9(14)15-11-7/h1-4H,(H,12,13)(H,10,11,14)
• InChIKey: AIHHXKBESQKXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD18089501
• PubChem SID: 164328014
• PubChem CID: 10512448

CALCULATED PROPERTIES

• Acid pKa: 3.849124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33564153
• LogD (pH = 7.4): -1.9254607
• Log P: 1.3191929
• Molar Refractivity: 49.1425 cm^3
• Polarizability: 18.369558 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 354 - 356°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%