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

• ChemBase ID: 806333
• Molecular Formular: C4H4KN2O3
• Molecular Mass: 167.18446
• Monoisotopic Mass: 166.98589868
• SMILES: [K].o1c(nnc1C)C(=O)O
• Canonical SMILES: Cc1nnc(o1)C(=O)O.[K]
• InChI: InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8)
• InChIKey: PYKIGFHZXPMVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 888504-28-7

CALCULATED PROPERTIES

• Acid pKa: 2.598464
• 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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%