3,4-dichloro-5-(pentan-3-yloxy)pyridazine

• ChemBase ID: 797647
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: n1nc(c(c(c1)OC(CC)CC)Cl)Cl
• Canonical SMILES: CCC(Oc1cnnc(c1Cl)Cl)CC
• InChI: InChI=1S/C9H12Cl2N2O/c1-3-6(4-2)14-7-5-12-13-9(11)8(7)10/h5-6H,3-4H2,1-2H3
• InChIKey: LTMMMXIELQZIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-5-(pentan-3-yloxy)pyridazine
• IUPAC Traditional name: 3,4-dichloro-5-(pentan-3-yloxy)pyridazine
• Synonyms: 3,4-Dichloro-5-(pentan-3-yloxy)pyridazine

Database IDs

• CAS Number: 1346698-09-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8648117
• LogD (pH = 7.4): 2.8648262
• Log P: 2.8648264
• Molar Refractivity: 59.1139 cm^3
• Polarizability: 22.394154 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%