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

• ChemBase ID: 76034
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: OC(=O)c1cc(ccc1)c1nc(no1)C
• Canonical SMILES: Cc1noc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-11-9(15-12-6)7-3-2-4-8(5-7)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: QDXOPMMHYKGSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
• IUPAC Traditional name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid; 3-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid 97%

Database IDs

• CAS Number: 915707-45-8
• MDL Number: MFCD09817466
• PubChem SID: 162040952
• PubChem CID: 24229494

CALCULATED PROPERTIES

• Acid pKa: 3.889583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31264558
• LogD (pH = 7.4): -1.3188536
• Log P: 1.9290822
• Molar Refractivity: 63.6563 cm^3
• Polarizability: 19.849983 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-224°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%