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

• ChemBase ID: 270076
• Molecular Formular: C9H9ClN4O
• Molecular Mass: 224.64696
• Monoisotopic Mass: 224.04648861
• SMILES: n12c(nnc1ccc(n2)Cl)C1OCCC1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)C1CCCO1
• InChI: InChI=1S/C9H9ClN4O/c10-7-3-4-8-11-12-9(14(8)13-7)6-2-1-5-15-6/h3-4,6H,1-2,5H2
• InChIKey: HURZYRQDOKOZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103599
• PubChem SID: 164325986
• PubChem CID: 43144399

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0834334
• LogD (pH = 7.4): 1.0834397
• Log P: 1.0834397
• Molar Refractivity: 68.0363 cm^3
• Polarizability: 20.887123 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.074

Product Information

• Purity: 95%