6-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 301829
• Molecular Formular: C8H6BrNOS
• Molecular Mass: 244.10834
• Monoisotopic Mass: 242.93534682
• SMILES: c1cc2c(cc1Br)NC(=O)CS2
• Canonical SMILES: Brc1cc2NC(=O)CSc2cc1
• InChI: InChI=1S/C8H6BrNOS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
• InChIKey: QXMFOFHASVVZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 6-bromo-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 6-Bromo-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• CAS Number: 98434-22-1
• MDL Number: MFCD11868745

CALCULATED PROPERTIES

• Acid pKa: 12.547001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.997921
• LogD (pH = 7.4): 1.9979181
• Log P: 1.9979211
• Molar Refractivity: 54.8912 cm^3
• Polarizability: 20.38557 Å^3
• Polar Surface Area: 29.1 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%