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

• ChemBase ID: 78595
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: O=C(c1ccc(cc1)c1nc(no1)C)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C10H8N2O3/c1-6-11-9(15-12-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: KXXLPIJOPGBFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 4-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid

Database IDs

• CAS Number: 851048-56-1
• MDL Number: MFCD08741427
• PubChem SID: 162043358
• PubChem CID: 22110111

CALCULATED PROPERTIES

• Acid pKa: 3.6836572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11337164
• LogD (pH = 7.4): -1.4191233
• Log P: 1.9290822
• Molar Refractivity: 63.6563 cm^3
• Polarizability: 19.851107 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269 °C; 267-269.5°C; 269 - 271°C
• Hydrophobicity(logP): 1.693

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: >95%; 95%