8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-ol

• ChemBase ID: 238590
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: n12c(nnc1O)c(ccc2)Cl
• Canonical SMILES: Clc1cccn2c1nnc2O
• InChI: InChI=1S/C6H4ClN3O/c7-4-2-1-3-10-5(4)8-9-6(10)11/h1-3H,(H,9,11)
• InChIKey: OUFUWBXNPZHZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-ol
• IUPAC Traditional name: 8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-ol
• Synonyms: 8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-ol

Database IDs

• MDL Number: MFCD09994137
• PubChem SID: 164294500
• PubChem CID: 55266275

CALCULATED PROPERTIES

• Acid pKa: 9.254901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7837476
• LogD (pH = 7.4): 0.7779258
• Log P: 0.7838271
• Molar Refractivity: 42.4116 cm^3
• Polarizability: 15.029044 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%