5,6-difluoro-2-hydrazinyl-1H-1,3-benzodiazole

• ChemBase ID: 254195
• Molecular Formular: C7H6F2N4
• Molecular Mass: 184.1461464
• Monoisotopic Mass: 184.05605265
• SMILES: n1c([nH]c2c1cc(c(c2)F)F)NN
• Canonical SMILES: NNc1[nH]c2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C7H6F2N4/c8-3-1-5-6(2-4(3)9)12-7(11-5)13-10/h1-2H,10H2,(H2,11,12,13)
• InChIKey: RGLFXIGMBGSFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-2-hydrazinyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-difluoro-2-hydrazinyl-1H-1,3-benzodiazole
• Synonyms: 5,6-difluoro-2-hydrazino-1H-benzimidazole

Database IDs

• MDL Number: MFCD09802102
• PubChem SID: 164310105
• PubChem CID: 15328791

CALCULATED PROPERTIES

• Acid pKa: 11.661986
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6168164
• LogD (pH = 7.4): 1.5509706
• Log P: 1.6208005
• Molar Refractivity: 44.5813 cm^3
• Polarizability: 16.605593 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%