6-bromo-3,4-dihydro-2H-1,4-benzothiazine

• ChemBase ID: 301833
• Molecular Formular: C8H8BrNS
• Molecular Mass: 230.12482
• Monoisotopic Mass: 228.95608226
• SMILES: c1cc2c(cc1Br)NCCS2
• Canonical SMILES: Brc1ccc2c(c1)NCCS2
• InChI: InChI=1S/C8H8BrNS/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
• InChIKey: AUIBYERXYVUBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 6-bromo-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 6-Bromo-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• CAS Number: 187604-75-7
• MDL Number: MFCD23379863

CALCULATED PROPERTIES

• Acid pKa: 19.919579
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4068203
• LogD (pH = 7.4): 2.4117205
• Log P: 2.4117835
• Molar Refractivity: 54.8677 cm^3
• Polarizability: 20.23621 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 97%