potassium 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

• ChemBase ID: 33582
• Molecular Formular: C7H8KN3O2
• Molecular Mass: 205.25562
• Monoisotopic Mass: 205.02535819
• SMILES: c1(n2c(nn1)CCCC2)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nnc2n1CCCC2.[K+]
• InChI: InChI=1S/C7H9N3O2.K/c11-7(12)6-9-8-5-3-1-2-4-10(5)6;/h1-4H2,(H,11,12);/q;+1/p-1
• InChIKey: HSMLNXZPBWLCTF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• IUPAC Traditional name: potassium 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• Synonyms: Potassium 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate; Potassium 5,6,7,8-tetrahydro[1,2,4]triazolo-[4,3-a]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD12026866
• PubChem SID: 160996889
• PubChem CID: 46736927

CALCULATED PROPERTIES

• Acid pKa: 3.1484172
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.424724
• LogD (pH = 7.4): -3.5139413
• Log P: -0.21495344
• Molar Refractivity: 53.6332 cm^3
• Polarizability: 15.106115 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H8KN3O2

DETAILS

Sigma Aldrich - CBR01088

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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