ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate

• ChemBase ID: 124535
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: n12c(nnc1ccc(n2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C8H7ClN4O2/c1-2-15-8(14)7-11-10-6-4-3-5(9)12-13(6)7/h3-4H,2H2,1H3
• InChIKey: ZDUBOXQUQKOFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate
• Synonyms: ethyl 6-chloro-[1,2,4]triazolo[4,3-a]pyridazine-3-carboxylate; ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD11868226
• PubChem SID: 162218888
• PubChem CID: 11287584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0545723
• LogD (pH = 7.4): 1.0545726
• Log P: 1.0545726
• Molar Refractivity: 66.107 cm^3
• Polarizability: 19.922667 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%