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

• ChemBase ID: 301823
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: CC1CNc2ccc(cc2S1)[N+](=O)[O-]
• Canonical SMILES: CC1CNc2c(S1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O2S/c1-6-5-10-8-3-2-7(11(12)13)4-9(8)14-6/h2-4,6,10H,5H2,1H3
• InChIKey: IRNFWVVQNLUOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23379856

CALCULATED PROPERTIES

• Acid pKa: 15.223638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9737647
• LogD (pH = 7.4): 1.9737657
• Log P: 1.9737657
• Molar Refractivity: 58.9606 cm^3
• Polarizability: 21.189764 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%