4,6-difluoro-2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 113791
• Molecular Formular: C7H5F2N3S
• Molecular Mass: 201.1965064
• Monoisotopic Mass: 201.01722462
• SMILES: n1c2c(sc1NN)cc(cc2F)F
• Canonical SMILES: NNc1sc2c(n1)c(F)cc(c2)F
• InChI: InChI=1S/C7H5F2N3S/c8-3-1-4(9)6-5(2-3)13-7(11-6)12-10/h1-2H,10H2,(H,11,12)
• InChIKey: LAENBFICDUZEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 4,6-difluoro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 4,6-Difluoro-2-hydrazino-1,3-benzothiazole

Database IDs

• CAS Number: 872696-11-2
• MDL Number: MFCD04448816
• PubChem SID: 162099269
• PubChem CID: 2049858

CALCULATED PROPERTIES

• Acid pKa: 15.7584505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.25807
• LogD (pH = 7.4): 2.274023
• Log P: 2.4747682
• Molar Refractivity: 46.7415 cm^3
• Polarizability: 17.628523 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.466

Product Information

• Purity: 95+%