2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 261750
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: n1(c2cc(C(=O)O)ccn2)ncnc1.Cl
• Canonical SMILES: OC(=O)c1ccnc(c1)n1cncn1.Cl
• InChI: InChI=1S/C8H6N4O2.ClH/c13-8(14)6-1-2-10-7(3-6)12-5-9-4-11-12;/h1-5H,(H,13,14);1H
• InChIKey: MVCZAZISCIKLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylic acid hydrochloride
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12912975
• PubChem SID: 164317660
• PubChem CID: 45791884

CALCULATED PROPERTIES

• Acid pKa: 3.5889196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5045207
• LogD (pH = 7.4): -2.9418502
• Log P: 0.2866159
• Molar Refractivity: 49.0066 cm^3
• Polarizability: 17.390383 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318°C
• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%