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

• ChemBase ID: 260489
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: [N+](=O)(c1cc2c(SCCN2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)NCCS2
• InChI: InChI=1S/C8H8N2O2S/c11-10(12)6-1-2-8-7(5-6)9-3-4-13-8/h1-2,5,9H,3-4H2
• InChIKey: VZTWUNMNDBPKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 6-nitro-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 6-nitro-3,4-dihydro-2H-1,4-benzothiazine; 6-Nitro-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• CAS Number: 1193387-98-2
• MDL Number: MFCD12912765
• PubChem SID: 164316399
• PubChem CID: 45791601

CALCULATED PROPERTIES

• Acid pKa: 18.319008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5824323
• LogD (pH = 7.4): 1.5830076
• Log P: 1.5830148
• Molar Refractivity: 54.5696 cm^3
• Polarizability: 19.35824 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.543

Safety Information

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

Product Information

• Purity: 95%; 97%