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

• ChemBase ID: 136643
• Molecular Formular: C4H3KN2O3
• Molecular Mass: 166.17652
• Monoisotopic Mass: 165.97807365
• SMILES: Cc1nnc(o1)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nnc(o1)C.[K+]
• InChI: InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);/q;+1/p-1
• InChIKey: BRHMYHXNUGVBCU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
• Synonyms: 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt; Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate; Oxadiazole Potassim Salt; 5-Methyl-1,3,4-oxadiazole-2-carboxylic Acid, Potassium Salt

Database IDs

• CAS Number: 888504-28-7
• MDL Number: MFCD08060085
• PubChem SID: 162230913
• PubChem CID: 24820502

CALCULATED PROPERTIES

• Acid pKa: 2.598464
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6973565
• 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

• Solubility: Water
• Apperance: Off-White Solid

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C4H3KN2O3

DETAILS

Sigma Aldrich - CBR01107

Legal Information
Product of ChemBridge Corp.
Other Notes
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Toronto Research Chemicals - M320610

An intermediate in the preparation of HIV-integrase inhibitors

REFERENCES

• Summa, V., et al.: J. Med. Chem., 51, 5843 (2008)