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

• ChemBase ID: 310520
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: c1(nnc(o1)C)C(=O)O
• Canonical SMILES: Cc1nnc(o1)C(=O)O
• InChI: InChI=1S/C4H4N2O3/c1-2-5-6-3(9-2)4(7)8/h1H3,(H,7,8)
• InChIKey: QPXQPPXGTQABCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 888504-28-7; 518048-06-1
• MDL Number: MFCD05864545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6973565
• LogD (pH = 7.4): -4.393984
• Log P: -0.8871219
• Molar Refractivity: 28.1577 cm^3
• Polarizability: 9.846839 Å^3
• Polar Surface Area: 76.22 Å^2
• Acid pKa: 2.598464
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%