3-chloro-6-(4,5-dimethyl-1H-imidazol-1-yl)pyridazine

• ChemBase ID: 240349
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1(cnc(c1C)C)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1cnc(c1C)C
• InChI: InChI=1S/C9H9ClN4/c1-6-7(2)14(5-11-6)9-4-3-8(10)12-13-9/h3-5H,1-2H3
• InChIKey: XCBIDCXRYXNUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4,5-dimethyl-1H-imidazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4,5-dimethylimidazol-1-yl)pyridazine
• Synonyms: 3-chloro-6-(4,5-dimethyl-1H-imidazol-1-yl)pyridazine

Database IDs

• MDL Number: MFCD16715816
• PubChem SID: 164296259
• PubChem CID: 62349896

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.63140184
• LogD (pH = 7.4): 0.3211533
• Log P: 0.3909
• Molar Refractivity: 67.6336 cm^3
• Polarizability: 20.466768 Å^3
• Polar Surface Area: 43.6 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%