3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 246111
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: n1nc2c([nH]1)ncc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1cc2nn[nH]c2nc1
• InChI: InChI=1S/C6H4N4O2/c11-6(12)3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,11,12)(H,7,8,9,10)
• InChIKey: IJBVKVNHXPWGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381169
• PubChem SID: 164302021
• PubChem CID: 20373120

CALCULATED PROPERTIES

• Acid pKa: 3.766959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.625528
• LogD (pH = 7.4): -3.1751423
• Log P: 0.10865471
• Molar Refractivity: 39.11 cm^3
• Polarizability: 14.656906 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.269

Product Information

• Purity: 95%