6-chloro-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

• ChemBase ID: 39954
• Molecular Formular: C5H3ClN4O
• Molecular Mass: 170.55652
• Monoisotopic Mass: 169.99953842
• SMILES: n12c(=O)[nH]nc1ccc(n2)Cl
• Canonical SMILES: Clc1ccc2n(n1)c(=O)[nH]n2
• InChI: InChI=1S/C5H3ClN4O/c6-3-1-2-4-7-8-5(11)10(4)9-3/h1-2H,(H,8,11)
• InChIKey: OXXDECZCLRNVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• IUPAC Traditional name: 6-chloro-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• Synonyms: 6-Chloro[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one; 6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one; 6-chloro-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

Database IDs

• CAS Number: 33050-32-7
• MDL Number: MFCD01219639
• PubChem SID: 161003261
• PubChem CID: 6407182

CALCULATED PROPERTIES

• Acid pKa: 9.384467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6093507
• LogD (pH = 7.4): 0.6052634
• Log P: 0.6094031
• Molar Refractivity: 39.4445 cm^3
• Polarizability: 14.092349 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 275 °C; 265-275°C; 269 - 271°C
• Hydrophobicity(logP): -0.267

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%