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

• ChemBase ID: 63398
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(C(=O)O)ccc2n(cnn2)c1
• Canonical SMILES: OC(=O)c1ccc2n(c1)cnn2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-1-2-6-9-8-4-10(6)3-5/h1-4H,(H,11,12)
• InChIKey: GWQOULMRAFJVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933708-92-0
• MDL Number: MFCD07376943
• PubChem SID: 162029137
• PubChem CID: 44558558

CALCULATED PROPERTIES

• Acid pKa: 3.592839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4832973
• LogD (pH = 7.4): -3.9018087
• Log P: -0.7753629
• Molar Refractivity: 43.4088 cm^3
• Polarizability: 14.830736 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317°C
• Hydrophobicity(logP): 0.422

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%