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

• ChemBase ID: 301837
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: CC1(CNc2cc(ccc2S1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)NCC(S2)(C)C
• InChI: InChI=1S/C10H12N2O2S/c1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5,11H,6H2,1-2H3
• InChIKey: NOEANMCVKSTVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 591221-28-2
• MDL Number: MFCD06496126

CALCULATED PROPERTIES

• Acid pKa: 17.842587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.227903
• LogD (pH = 7.4): 2.2285104
• Log P: 2.228518
• Molar Refractivity: 63.571 cm^3
• Polarizability: 23.025366 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%