methyl 3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

• ChemBase ID: 241358
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n12cc(ccc2n[nH]c1=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2n(c1)c(=O)[nH]n2
• InChI: InChI=1S/C8H7N3O3/c1-14-7(12)5-2-3-6-9-10-8(13)11(6)4-5/h2-4H,1H3,(H,10,13)
• InChIKey: DKKCKENBWVQKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• Synonyms: methyl 3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

Database IDs

• MDL Number: MFCD22421863
• PubChem SID: 164297268
• PubChem CID: 71756771

CALCULATED PROPERTIES

• Acid pKa: 9.727738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3015493
• LogD (pH = 7.4): 0.29968938
• Log P: 0.30157307
• Molar Refractivity: 47.5133 cm^3
• Polarizability: 17.49247 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%