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

• ChemBase ID: 117572
• Molecular Formular: C7H5ClFN3S
• Molecular Mass: 217.6511032
• Monoisotopic Mass: 216.98767408
• SMILES: n1c2c(sc1NN)cc(cc2F)Cl
• Canonical SMILES: NNc1sc2c(n1)c(F)cc(c2)Cl
• InChI: InChI=1S/C7H5ClFN3S/c8-3-1-4(9)6-5(2-3)13-7(11-6)12-10/h1-2H,10H2,(H,11,12)
• InChIKey: GWCZFNGJNNAPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653206
• PubChem SID: 162102298
• PubChem CID: 45496573

CALCULATED PROPERTIES

• Acid pKa: 15.708512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7090812
• LogD (pH = 7.4): 2.7231793
• Log P: 2.936111
• Molar Refractivity: 51.3299 cm^3
• Polarizability: 19.799395 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.905

Product Information

• Purity: 95+%