3-chloro-6-(2-methyl-1H-imidazol-1-yl)pyridazine

• ChemBase ID: 236661
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1(c(ncc1)C)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1ccnc1C
• InChI: InChI=1S/C8H7ClN4/c1-6-10-4-5-13(6)8-3-2-7(9)11-12-8/h2-5H,1H3
• InChIKey: WGTWDBZNRRDAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2-methyl-1H-imidazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(2-methylimidazol-1-yl)pyridazine
• Synonyms: 3-chloro-6-(2-methyl-1H-imidazol-1-yl)pyridazine

Database IDs

• CAS Number: 75792-66-4
• MDL Number: MFCD09879090
• PubChem SID: 164292571
• PubChem CID: 12698872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1684275
• LogD (pH = 7.4): 0.98057115
• Log P: 1.0807121
• Molar Refractivity: 62.3331 cm^3
• Polarizability: 18.71032 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%