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

• ChemBase ID: 30364
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1(c2nnc(cc2)Cl)cncc1
• Canonical SMILES: Clc1ccc(nn1)n1cncc1
• InChI: InChI=1S/C7H5ClN4/c8-6-1-2-7(11-10-6)12-4-3-9-5-12/h1-5H
• InChIKey: VAJLJRMHTTUOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(1H-imidazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(imidazol-1-yl)pyridazine
• Synonyms: 3-Chloro-6-imidazol-1-yl-pyridazine; 3-chloro-6-(1H-imidazol-1-yl)pyridazine; 1-(6-Chloropyridazin-3-yl)1H-indazole; 3-Chloro-6-(1H-imidazol-1-yl)pyridazine 96%

Database IDs

• CAS Number: 71037-71-3
• MDL Number: MFCD02323226
• PubChem SID: 160993671
• PubChem CID: 2770903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5181356
• LogD (pH = 7.4): 0.934477
• Log P: 0.9576473
• Molar Refractivity: 57.8924 cm^3
• Polarizability: 16.956282 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-187°C; 185 - 187°C
• Partition Coefficient: 2.28953
• Hydrophobicity(logP): 0.294

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%