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

• ChemBase ID: 114243
• Molecular Formular: C16H17ClN2
• Molecular Mass: 272.77258
• Monoisotopic Mass: 272.10802623
• SMILES: n1nc(ccc1c1ccc(cc1)C1CCCCC1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C16H17ClN2/c17-16-11-10-15(18-19-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2
• InChIKey: HBLIXOTYNHMYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652706
• PubChem SID: 162099311
• PubChem CID: 33676222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7480874
• LogD (pH = 7.4): 4.7480903
• Log P: 4.7480903
• Molar Refractivity: 80.5863 cm^3
• Polarizability: 31.707243 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.805

Product Information

• Purity: 95+%