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

• ChemBase ID: 270576
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: n1c(noc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nocn1
• InChI: InChI=1S/C9H6N2O3/c12-9(13)7-3-1-6(2-4-7)8-10-5-14-11-8/h1-5H,(H,12,13)
• InChIKey: SNWYSDYAFFVDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13881231
• PubChem SID: 164326486
• PubChem CID: 10797733

CALCULATED PROPERTIES

• Acid pKa: 3.7241774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08522698
• LogD (pH = 7.4): -1.6391664
• Log P: 1.6912158
• Molar Refractivity: 59.3414 cm^3
• Polarizability: 18.097698 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%