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

• ChemBase ID: 260416
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(nnco1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1nnco1
• InChI: InChI=1S/C9H6N2O3/c12-9(13)7-3-1-2-6(4-7)8-11-10-5-14-8/h1-5H,(H,12,13)
• InChIKey: MJPAHMZEXVECGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11935183
• PubChem SID: 164316326
• PubChem CID: 20355286

CALCULATED PROPERTIES

• Acid pKa: 3.8912697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9770738
• LogD (pH = 7.4): -2.5810418
• Log P: 0.6370387
• Molar Refractivity: 59.3414 cm^3
• Polarizability: 18.098177 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.413

Product Information

• Purity: 95%