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

• ChemBase ID: 308544
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: n1c(sc2c1c(Br)ccc2)NN
• Canonical SMILES: NNc1sc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C7H6BrN3S/c8-4-2-1-3-5-6(4)10-7(11-9)12-5/h1-3H,9H2,(H,10,11)
• InChIKey: WBDWQZLAGDRYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 872696-03-2
• MDL Number: MFCD04448799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9378405
• LogD (pH = 7.4): 2.9578557
• Log P: 2.958117
• Molar Refractivity: 53.9315 cm^3
• Polarizability: 20.987434 Å^3
• Polar Surface Area: 50.94 Å^2