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

• ChemBase ID: 33114
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n12c(nnc2)CCC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2n(C1)cnn2
• InChI: InChI=1S/C7H9N3O2/c11-7(12)5-1-2-6-9-8-4-10(6)3-5/h4-5H,1-3H2,(H,11,12)
• InChIKey: XGJLPEDJGWACIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1035841-07-6
• MDL Number: MFCD09701670
• PubChem SID: 160996421
• PubChem CID: 25219067

CALCULATED PROPERTIES

• Acid pKa: 3.728433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.501594
• LogD (pH = 7.4): -4.011558
• Log P: -0.8445167
• Molar Refractivity: 42.1486 cm^3
• Polarizability: 15.366524 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -1.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%