potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 247614
• Molecular Formular: C8H4KN3O3
• Molecular Mass: 229.23396
• Monoisotopic Mass: 228.98897268
• SMILES: c1(oc(nn1)c1ccncc1)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nnc(o1)c1ccncc1.[K+]
• InChI: InChI=1S/C8H5N3O3.K/c12-8(13)7-11-10-6(14-7)5-1-3-9-4-2-5;/h1-4H,(H,12,13);/q;+1/p-1
• InChIKey: GZKYBSPMGFNJJX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate
• Synonyms: potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate

Database IDs

• PubChem SID: 164303524
• PubChem CID: 71758263

CALCULATED PROPERTIES

• Acid pKa: 2.7634706
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0109649
• LogD (pH = 7.4): -3.7097914
• Log P: -0.6773305
• Molar Refractivity: 67.4988 cm^3
• Polarizability: 17.171825 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.864

Product Information

• Purity: 95%