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

• ChemBase ID: 114260
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: n1nc(ccc1c1c(ccc(c1)C)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C12H11ClN2/c1-8-3-4-9(2)10(7-8)11-5-6-12(13)15-14-11/h3-7H,1-2H3
• InChIKey: DBWRNPASZPYFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881847
• PubChem SID: 162099314
• PubChem CID: 12368765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6599422
• LogD (pH = 7.4): 3.6599438
• Log P: 3.6599438
• Molar Refractivity: 64.4771 cm^3
• Polarizability: 24.984066 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.461

Product Information

• Purity: 95+%