3-chloro-6-(2,5-dimethoxyphenyl)pyridazine

• ChemBase ID: 114220
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c2nnc(cc2)Cl)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1ccc(nn1)Cl)OC
• InChI: InChI=1S/C12H11ClN2O2/c1-16-8-3-5-11(17-2)9(7-8)10-4-6-12(13)15-14-10/h3-7H,1-2H3
• InChIKey: YBUQDUYWDFNJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2,5-dimethoxyphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(2,5-dimethoxyphenyl)pyridazine
• Synonyms: 3-chloro-6-(2,5-dimethoxyphenyl)pyridazine

Database IDs

• MDL Number: MFCD12439037
• PubChem SID: 162099141
• PubChem CID: 33676168

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.317758
• LogD (pH = 7.4): 2.3177586
• Log P: 2.3177586
• Molar Refractivity: 67.3211 cm^3
• Polarizability: 26.477858 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.777

Product Information

• Purity: 95+%