3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine

• ChemBase ID: 78952
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1c(cc(n1c1ccc(nn1)Cl)C)C
• Canonical SMILES: Clc1ccc(nn1)n1nc(cc1C)C
• InChI: InChI=1S/C9H9ClN4/c1-6-5-7(2)14(13-6)9-4-3-8(10)11-12-9/h3-5H,1-2H3
• InChIKey: OVXSFTFBSBIDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridazine
• Synonyms: 3-Chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine 90%; 3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine

Database IDs

• CAS Number: 29334-67-6
• MDL Number: MFCD00112281
• PubChem SID: 162043715
• PubChem CID: 321073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6104134
• LogD (pH = 7.4): 1.6112225
• Log P: 1.6112329
• Molar Refractivity: 58.0469 cm^3
• Polarizability: 20.456755 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C; 114 - 116°C
• Hydrophobicity(logP): 1.769

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%