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

• ChemBase ID: 261367
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: n12c(nnc1C)CCC(C2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2n(C1)c(C)nn2
• InChI: InChI=1S/C8H11N3O2/c1-5-9-10-7-3-2-6(8(12)13)4-11(5)7/h6H,2-4H2,1H3,(H,12,13)
• InChIKey: BSCMOTNOTCLFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD14705562
• PubChem SID: 164317277
• PubChem CID: 47002137

CALCULATED PROPERTIES

• Acid pKa: 3.9370875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.212131
• LogD (pH = 7.4): -3.8095071
• Log P: -0.8362161
• Molar Refractivity: 46.5893 cm^3
• Polarizability: 17.112518 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.989

Product Information

• Purity: 95%