3,4-dichloro-5-(3-methylbutoxy)pyridazine

• ChemBase ID: 795693
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: n1nc(c(c(c1)OCCC(C)C)Cl)Cl
• Canonical SMILES: CC(CCOc1cnnc(c1Cl)Cl)C
• InChI: InChI=1S/C9H12Cl2N2O/c1-6(2)3-4-14-7-5-12-13-9(11)8(7)10/h5-6H,3-4H2,1-2H3
• InChIKey: FYDGMWBSTIGZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346698-05-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6573014
• LogD (pH = 7.4): 2.6573167
• Log P: 2.657317
• Molar Refractivity: 59.3207 cm^3
• Polarizability: 22.394175 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%