3,4-dichloro-5-(2-methylpropoxy)pyridazine

• ChemBase ID: 796793
• Molecular Formular: C8H10Cl2N2O
• Molecular Mass: 221.0838
• Monoisotopic Mass: 220.01701831
• SMILES: n1nc(c(c(c1)OCC(C)C)Cl)Cl
• Canonical SMILES: CC(COc1cnnc(c1Cl)Cl)C
• InChI: InChI=1S/C8H10Cl2N2O/c1-5(2)4-13-6-3-11-12-8(10)7(6)9/h3,5H,4H2,1-2H3
• InChIKey: KHPQIGRTLVBTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-5-(2-methylpropoxy)pyridazine
• IUPAC Traditional name: 3,4-dichloro-5-(2-methylpropoxy)pyridazine
• Synonyms: 3,4-Dichloro-5-isobutoxypyridazine

Database IDs

• CAS Number: 1346698-01-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2906864
• LogD (pH = 7.4): 2.2907016
• Log P: 2.2907019
• Molar Refractivity: 54.6427 cm^3
• Polarizability: 20.570337 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%