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

• ChemBase ID: 85960
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: n1c(sc2cc(ccc12)Cl)NN
• Canonical SMILES: NNc1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C7H6ClN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)
• InChIKey: JBAIRAQEQLLZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 6-chloro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 1-(6-Chloro-1,3-benzothiazol-2-yl)hydrazine; (6-Chloro-benzothiazol-2-yl)-hydrazine

Database IDs

• CAS Number: 51011-54-2
• MDL Number: MFCD00832729
• PubChem SID: 162073076
• PubChem CID: 737197

CALCULATED PROPERTIES

• Acid pKa: 4.059339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4044123
• LogD (pH = 7.4): 2.4196246
• Log P: 2.793409
• Molar Refractivity: 51.1135 cm^3
• Polarizability: 20.051607 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.717

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%