3-(2H-1,3-benzodioxol-5-yl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 265485
• Molecular Formular: C12H7ClN4O2
• Molecular Mass: 274.66258
• Monoisotopic Mass: 274.02575316
• SMILES: n12c(nnc1ccc(n2)Cl)c1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H7ClN4O2/c13-10-3-4-11-14-15-12(17(11)16-10)7-1-2-8-9(5-7)19-6-18-8/h1-5H,6H2
• InChIKey: JKNQOJFNAKGJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 3-(2H-1,3-benzodioxol-5-yl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD03307622
• PubChem SID: 164321395
• PubChem CID: 6426057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.164716
• LogD (pH = 7.4): 2.164746
• Log P: 2.1647465
• Molar Refractivity: 90.7244 cm^3
• Polarizability: 26.24874 Å^3
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%