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

• ChemBase ID: 246758
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n12c(=O)[nH]nc1CCC(C2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2n(C1)c(=O)[nH]n2
• InChI: InChI=1S/C7H9N3O3/c11-6(12)4-1-2-5-8-9-7(13)10(5)3-4/h4H,1-3H2,(H,9,13)(H,11,12)
• InChIKey: NGYYYNPZWSICGP-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-6-carboxylic acid
• IUPAC Traditional name: 3-oxo-2H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD22396895
• PubChem SID: 164302668
• PubChem CID: 71758069

CALCULATED PROPERTIES

• Acid pKa: 3.960107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8337846
• LogD (pH = 7.4): -3.4680893
• Log P: -0.28595874
• Molar Refractivity: 41.6445 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

• Hydrophobicity(logP): -0.312

Product Information

• Purity: 95%