3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

• ChemBase ID: 246251
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c12n(c(=O)[nH]n1)CCCC2C(=O)O
• Canonical SMILES: OC(=O)C1CCCn2c1n[nH]c2=O
• InChI: InChI=1S/C7H9N3O3/c11-6(12)4-2-1-3-10-5(4)8-9-7(10)13/h4H,1-3H2,(H,9,13)(H,11,12)
• InChIKey: FKNLOWWPOKPDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 3-oxo-2H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• Synonyms: 3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

Database IDs

• PubChem SID: 164302161
• PubChem CID: 71757927

CALCULATED PROPERTIES

• Acid pKa: 3.8740072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.560692
• LogD (pH = 7.4): -3.1570015
• Log P: 0.07006816
• Molar Refractivity: 41.8503 cm^3
• Polarizability: 15.957705 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.472

Product Information

• Purity: 95%