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

• ChemBase ID: 248317
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n1nc2c(n1C)ncc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C7H6N4O2/c1-11-6-5(9-10-11)2-4(3-8-6)7(12)13/h2-3H,1H3,(H,12,13)
• InChIKey: QDFVDLJZCYHXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256643-58-9
• MDL Number: MFCD18381892
• PubChem SID: 164304227
• PubChem CID: 51072197

CALCULATED PROPERTIES

• Acid pKa: 3.7655299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.503201
• LogD (pH = 7.4): -3.0455601
• Log P: 0.23233077
• Molar Refractivity: 54.326 cm^3
• Polarizability: 16.40059 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%