3-hydrazinyl-6-(trifluoromethyl)pyridazine

• ChemBase ID: 243212
• Molecular Formular: C5H5F3N4
• Molecular Mass: 178.1152096
• Monoisotopic Mass: 178.04663084
• SMILES: C(c1nnc(NN)cc1)(F)(F)F
• Canonical SMILES: NNc1ccc(nn1)C(F)(F)F
• InChI: InChI=1S/C5H5F3N4/c6-5(7,8)3-1-2-4(10-9)12-11-3/h1-2H,9H2,(H,10,12)
• InChIKey: VWNXPJXONRYKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-6-(trifluoromethyl)pyridazine
• IUPAC Traditional name: 3-hydrazinyl-6-(trifluoromethyl)pyridazine
• Synonyms: 3-hydrazinyl-6-(trifluoromethyl)pyridazine

Database IDs

• MDL Number: MFCD13705389
• PubChem SID: 164299122
• PubChem CID: 55281297

CALCULATED PROPERTIES

• Acid pKa: 17.734587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0138572
• LogD (pH = 7.4): 1.0252104
• Log P: 1.0256023
• Molar Refractivity: 39.3863 cm^3
• Polarizability: 12.579089 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.025

Product Information

• Purity: 95%