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

• ChemBase ID: 113774
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: n1c(sc2c1c(Cl)ccc2)NN
• Canonical SMILES: NNc1sc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C7H6ClN3S/c8-4-2-1-3-5-6(4)10-7(11-9)12-5/h1-3H,9H2,(H,10,11)
• InChIKey: VATAQQYXLCOZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 4-chloro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: (4-Chloro-benzothiazol-2-yl)-hydrazine; 4-chloro-2-hydrazinylbenzo[d]thiazole

Database IDs

• CAS Number: 51769-38-1
• MDL Number: MFCD04448798
• PubChem SID: 162099357
• PubChem CID: 2049837

CALCULATED PROPERTIES

• Acid pKa: 3.8834069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.437427
• LogD (pH = 7.4): 2.4476483
• Log P: 2.793409
• Molar Refractivity: 51.1135 cm^3
• Polarizability: 20.07619 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.678

Product Information

• Purity: 95+%