3-methyl-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase ID: 804515
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: o1nc(nc1C(=O)O)C
• Canonical SMILES: Cc1nc(on1)C(=O)O
• InChI: InChI=1S/C4H4N2O3/c1-2-5-3(4(7)8)9-6-2/h1H3,(H,7,8)
• InChIKey: NNNNJRNVSNNCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,2,4-oxadiazole-5-carboxylic acid
• Synonyms: 3-METHYL-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 944906-32-5

CALCULATED PROPERTIES

• Acid pKa: 2.5278141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.60691
• LogD (pH = 7.4): -3.296683
• Log P: 0.27212778
• Molar Refractivity: 28.0319 cm^3
• Polarizability: 9.846899 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%