3-chloro-6-(4-methoxyphenyl)pyridazine

• ChemBase ID: 30669
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1nc(ccc1c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-15-9-4-2-8(3-5-9)10-6-7-11(12)14-13-10/h2-7H,1H3
• InChIKey: TZBSFHQGJIBFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-methoxyphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-methoxyphenyl)pyridazine
• Synonyms: 3-Chloro-6-(4-methoxyphenyl)pyridazine; 3-Chloro-6-(p-methoxyphenyl)pyridazine; 3-Chloro-6-(4-methoxy-phenyl)-pyridazine

Database IDs

• CAS Number: 58059-31-7
• MDL Number: MFCD01314138
• PubChem SID: 160993976
• PubChem CID: 12257501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4754264
• LogD (pH = 7.4): 2.4754298
• Log P: 2.4754298
• Molar Refractivity: 60.8579 cm^3
• Polarizability: 23.952343 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Partition Coefficient: 3.786

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C368773

An Intermediate for the synthesis of the drug Gabazine.

REFERENCES

• Hallot, A., et al.: J. Med. Chem., 29, 369 (1986)