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

• ChemBase ID: 64439
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c12n(cnn1)cccc2Cl
• Canonical SMILES: Clc1cccn2c1nnc2
• InChI: InChI=1S/C6H4ClN3/c7-5-2-1-3-10-4-8-9-6(5)10/h1-4H
• InChIKey: OOHXKDTZOJELHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 8-chloro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 8-Chloro[1,2,4]triazolo[4,3-a]pyridine 98%; 8-Chloro[1,2,4]triazolo[4,3-a]pyridine; 8-Chloro-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 501357-89-7
• MDL Number: MFCD09258641
• PubChem SID: 162030178
• PubChem CID: 323534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4029746
• LogD (pH = 7.4): 0.40314034
• Log P: 0.40314245
• Molar Refractivity: 40.9574 cm^3
• Polarizability: 14.357736 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%