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

• ChemBase ID: 78594
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: O=C(c1ccccc1c1nc(no1)C)O
• Canonical SMILES: Cc1noc(n1)c1ccccc1C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-11-9(15-12-6)7-4-2-3-5-8(7)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: JHLHKCWPDVKWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 475105-77-2
• MDL Number: MFCD08741426
• PubChem SID: 162043357
• PubChem CID: 23146305

CALCULATED PROPERTIES

• Acid pKa: 2.9581323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5769684
• LogD (pH = 7.4): -1.6046335
• Log P: 1.9290822
• Molar Refractivity: 63.6563 cm^3
• Polarizability: 19.856585 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 151.5-152.5°C
• Hydrophobicity(logP): 0.893

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 97%