[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid hydrochloride

• ChemBase ID: 248826
• Molecular Formular: C7H6ClN3O2
• Molecular Mass: 199.59444
• Monoisotopic Mass: 199.01485413
• SMILES: n12c(C(=O)O)cccc1ncn2.Cl
• Canonical SMILES: OC(=O)c1cccc2n1ncn2.Cl
• InChI: InChI=1S/C7H5N3O2.ClH/c11-7(12)5-2-1-3-6-8-4-9-10(5)6;/h1-4H,(H,11,12);1H
• InChIKey: KKZVWAOOZGZOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid hydrochloride
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid hydrochloride
• Synonyms: [1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164304736
• PubChem CID: 71758600

CALCULATED PROPERTIES

• Acid pKa: 3.463022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3377157
• LogD (pH = 7.4): -2.6584206
• Log P: 0.48287472
• Molar Refractivity: 51.8854 cm^3
• Polarizability: 14.824542 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%