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

• ChemBase ID: 113773
• Molecular Formular: C7H6FN3S
• Molecular Mass: 183.2060432
• Monoisotopic Mass: 183.02664643
• SMILES: n1c(sc2c1c(F)ccc2)NN
• Canonical SMILES: NNc1sc2c(n1)c(F)ccc2
• InChI: InChI=1S/C7H6FN3S/c8-4-2-1-3-5-6(4)10-7(11-9)12-5/h1-3H,9H2,(H,10,11)
• InChIKey: XEGVEMYIOVYRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 4-fluoro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 4-Fluoro-2-hydrazino-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448797
• PubChem SID: 162099264
• PubChem CID: 2049836

CALCULATED PROPERTIES

• Acid pKa: 15.7052355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.099011
• LogD (pH = 7.4): 2.1130598
• Log P: 2.3320663
• Molar Refractivity: 46.5251 cm^3
• Polarizability: 17.859484 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.239

Product Information

• Purity: 95+%