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

• ChemBase ID: 114238
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: n1nc(ccc1c1ccc(cc1)CC)Cl
• Canonical SMILES: CCc1ccc(cc1)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H11ClN2/c1-2-9-3-5-10(6-4-9)11-7-8-12(13)15-14-11/h3-8H,2H2,1H3
• InChIKey: JEUQUSPCROHWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-ethylphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-ethylphenyl)pyridazine
• Synonyms: 3-chloro-6-(4-ethylphenyl)pyridazine

Database IDs

• MDL Number: MFCD12143128
• PubChem SID: 162099512
• PubChem CID: 28727303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.591088
• LogD (pH = 7.4): 3.591091
• Log P: 3.591091
• Molar Refractivity: 64.0369 cm^3
• Polarizability: 25.062532 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.603

Product Information

• Purity: 95+%