3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 118781
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n12cc(ccc1nnc2C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2n(c1)c(C)nn2
• InChI: InChI=1S/C8H7N3O2/c1-5-9-10-7-3-2-6(8(12)13)4-11(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: SHYXTVRNKAUFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-Methyl[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid; 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 1031619-88-1
• MDL Number: MFCD07376944
• PubChem SID: 162103158
• PubChem CID: 27375767

CALCULATED PROPERTIES

• Acid pKa: 3.677313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3629792
• LogD (pH = 7.4): -3.7792907
• Log P: -0.86401564
• Molar Refractivity: 47.8495 cm^3
• Polarizability: 16.576334 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 307 - 309°C
• Partition Coefficient: 0.444
• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%; 95+%