5-methyl-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 117123
• Molecular Formular: C4H3N2O3-
• Molecular Mass: 127.07822
• Monoisotopic Mass: 127.01436697
• SMILES: c1(nnc(o1)C)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1nnc(o1)C
• InChI: InChI=1S/C4H4N2O3/c1-2-5-6-3(9-2)4(7)8/h1H3,(H,7,8)/p-1
• InChIKey: QPXQPPXGTQABCW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: 5-methyl-1,3,4-oxadiazole-2-carboxylate
• Synonyms: Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate

Database IDs

• MDL Number: MFCD08060085
• PubChem SID: 162102113
• PubChem CID: 40428291

CALCULATED PROPERTIES

• Acid pKa: 2.5984802
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6973562
• LogD (pH = 7.4): -4.393984
• Log P: -0.8871219
• Molar Refractivity: 38.9948 cm^3
• Polarizability: 9.736218 Å^3
• Polar Surface Area: 79.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.283

Product Information

• Purity: 95+%
• Salt Data: K+