methyl 2-{6-chloro-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl}acetate

• ChemBase ID: 238844
• Molecular Formular: C8H7ClN4O3
• Molecular Mass: 242.61918
• Monoisotopic Mass: 242.02066778
• SMILES: n12c(=O)n(nc1ccc(n2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1nc2n(c1=O)nc(cc2)Cl
• InChI: InChI=1S/C8H7ClN4O3/c1-16-7(14)4-12-8(15)13-6(11-12)3-2-5(9)10-13/h2-3H,4H2,1H3
• InChIKey: UDMIMFLYNLCVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{6-chloro-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{6-chloro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl}acetate
• Synonyms: methyl 2-{6-chloro-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl}acetate

Database IDs

• MDL Number: MFCD22378647
• PubChem SID: 164294754
• PubChem CID: 71756247

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4569565
• LogD (pH = 7.4): 0.4569565
• Log P: 0.4569565
• Molar Refractivity: 55.1949 cm^3
• Polarizability: 20.459934 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.0020

Product Information

• Purity: 95%