potassium 2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetate

• ChemBase ID: 255363
• Molecular Formular: C8H6KN3O3
• Molecular Mass: 231.24984
• Monoisotopic Mass: 231.00462275
• SMILES: n12c(=O)n(nc1cccc2)CC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)Cn1nc2n(c1=O)cccc2.[K+]
• InChI: InChI=1S/C8H7N3O3.K/c12-7(13)5-11-8(14)10-4-2-1-3-6(10)9-11;/h1-4H,5H2,(H,12,13);/q;+1/p-1
• InChIKey: CTMTYCWZAZRBSC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetate
• IUPAC Traditional name: potassium 2-{3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetate
• Synonyms: potassium (3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)acetate

Database IDs

• MDL Number: MFCD09971552
• PubChem SID: 164311273
• PubChem CID: 43423649

CALCULATED PROPERTIES

• Acid pKa: 3.5652387
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7399232
• LogD (pH = 7.4): -3.1659052
• Log P: 0.18895118
• Molar Refractivity: 58.5634 cm^3
• Polarizability: 17.142529 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.479

Product Information

• Purity: 95%