3-chloro-6-(4-methyl-1H-imidazol-1-yl)pyridazine

• ChemBase ID: 75531
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1cn(c2ccc(nn2)Cl)cc1C
• Canonical SMILES: Clc1ccc(nn1)n1cnc(c1)C
• InChI: InChI=1S/C8H7ClN4/c1-6-4-13(5-10-6)8-3-2-7(9)11-12-8/h2-5H,1H3
• InChIKey: JJZBGBUKRGBVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-methyl-1H-imidazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-methylimidazol-1-yl)pyridazine
• Synonyms: 3-Chloro-6-(4-methyl-1H-imidazol-1-yl)pyridazine 98%

Database IDs

• MDL Number: MFCD09800928
• PubChem SID: 162040449
• PubChem CID: 20491704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29599258
• LogD (pH = 7.4): 0.35395348
• Log P: 0.3764
• Molar Refractivity: 62.4839 cm^3
• Polarizability: 18.711473 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold