3-chloro-6-(2,4-dimethoxyphenyl)pyridazine

• ChemBase ID: 114248
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(cc(cc1)OC)OC)c1nnc(cc1)Cl
• Canonical SMILES: COc1cc(OC)ccc1c1ccc(nn1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-16-8-3-4-9(11(7-8)17-2)10-5-6-12(13)15-14-10/h3-7H,1-2H3
• InChIKey: QGJUSQOFZMZMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2,4-dimethoxyphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(2,4-dimethoxyphenyl)pyridazine
• Synonyms: 3-chloro-6-(2,4-dimethoxyphenyl)pyridazine

Database IDs

• MDL Number: MFCD12439031
• PubChem SID: 162100590
• PubChem CID: 33676239

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3177578
• LogD (pH = 7.4): 2.3177583
• Log P: 2.3177586
• Molar Refractivity: 67.3211 cm^3
• Polarizability: 26.475348 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+%