2-hydrazinyl-6-(trifluoromethoxy)-1,3-benzothiazole

• ChemBase ID: 117611
• Molecular Formular: C8H6F3N3OS
• Molecular Mass: 249.2129496
• Monoisotopic Mass: 249.01836749
• SMILES: c1(nc2c(s1)cc(OC(F)(F)F)cc2)NN
• Canonical SMILES: NNc1nc2c(s1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C8H6F3N3OS/c9-8(10,11)15-4-1-2-5-6(3-4)16-7(13-5)14-12/h1-3H,12H2,(H,13,14)
• InChIKey: DYZRKRXUAGGAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-6-(trifluoromethoxy)-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-6-(trifluoromethoxy)-1,3-benzothiazole
• Synonyms: 2-hydrazino-6-(trifluoromethoxy)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD16653235
• PubChem SID: 162102663
• PubChem CID: 10422158

CALCULATED PROPERTIES

• Acid pKa: 4.160407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2422845
• LogD (pH = 7.4): 3.2613885
• Log P: 3.620476
• Molar Refractivity: 49.379 cm^3
• Polarizability: 20.128033 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.52376

Product Information

• Purity: 95+%