3-chloro-6-[4-(propan-2-yl)phenyl]pyridazine

• ChemBase ID: 114250
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: n1nc(ccc1c1ccc(cc1)C(C)C)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H13ClN2/c1-9(2)10-3-5-11(6-4-10)12-7-8-13(14)16-15-12/h3-9H,1-2H3
• InChIKey: XZWICBWWYBTHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[4-(propan-2-yl)phenyl]pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-isopropylphenyl)pyridazine
• Synonyms: 3-chloro-6-(4-isopropylphenyl)pyridazine

Database IDs

• MDL Number: MFCD12143134
• PubChem SID: 162100548
• PubChem CID: 12292970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.878107
• LogD (pH = 7.4): 3.8781102
• Log P: 3.8781102
• Molar Refractivity: 68.5855 cm^3
• Polarizability: 26.90783 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.973

Product Information

• Purity: 95+%