7-nitro-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 301820
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c1cc2c(cc1[N+](=O)[O-])SCC(=O)N2
• Canonical SMILES: O=C1CSc2c(N1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3S/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
• InChIKey: OOICZQBVVODNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-nitro-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 7-Nitro-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• CAS Number: 21762-75-4
• MDL Number: MFCD23379853

CALCULATED PROPERTIES

• Acid pKa: 12.243054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1691526
• LogD (pH = 7.4): 1.1691468
• Log P: 1.1691526
• Molar Refractivity: 54.5931 cm^3
• Polarizability: 19.477257 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 1
• 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%