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

• ChemBase ID: 301819
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c1cc2c(cc1[N+](=O)[O-])SCCN2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)SCCN2
• InChI: InChI=1S/C8H8N2O2S/c11-10(12)6-1-2-7-8(5-6)13-4-3-9-7/h1-2,5,9H,3-4H2
• InChIKey: LCOAYUPAESYAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 7-nitro-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 7-Nitro-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• CAS Number: 69373-37-1
• MDL Number: MFCD23379852

CALCULATED PROPERTIES

• Acid pKa: 15.456501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5830139
• LogD (pH = 7.4): 1.5830148
• Log P: 1.5830148
• Molar Refractivity: 54.5696 cm^3
• Polarizability: 19.357256 Å^3
• Polar Surface Area: 57.85 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%