6-fluoro-2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 113779
• Molecular Formular: C7H6FN3S
• Molecular Mass: 183.2060432
• Monoisotopic Mass: 183.02664643
• SMILES: c1(nc2c(s1)cc(cc2)F)NN
• Canonical SMILES: NNc1nc2c(s1)cc(cc2)F
• InChI: InChI=1S/C7H6FN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)
• InChIKey: QODXZESJVXQCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 6-fluoro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: (6-Fluoro-benzothiazol-2-yl)-hydrazine

Database IDs

• CAS Number: 78364-55-3
• MDL Number: MFCD04448803
• PubChem SID: 162098772
• PubChem CID: 2049844

CALCULATED PROPERTIES

• Log P: 2.3320663
• Molar Refractivity: 46.5251 cm^3
• Polarizability: 17.853975 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.1425896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9554895
• LogD (pH = 7.4): 1.9738436

PROPERTIES

Physical Property

• Partition Coefficient: 1.278

Product Information

• Purity: 95+%