2,2-dimethyl-6-nitro-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 301805
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: CC1(C(=O)Nc2cc(ccc2S1)[N+](=O)[O-])C
• Canonical SMILES: O=C1Nc2cc(ccc2SC1(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3S/c1-10(2)9(13)11-7-5-6(12(14)15)3-4-8(7)16-10/h3-5H,1-2H3,(H,11,13)
• InChIKey: JGKPDJFYHWQMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-6-nitro-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 2,2-dimethyl-6-nitro-4H-1,4-benzothiazin-3-one
• Synonyms: 2,2-Dimethyl-6-nitro-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• CAS Number: 265994-70-5
• MDL Number: MFCD06496107

CALCULATED PROPERTIES

• Acid pKa: 12.117286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1706827
• LogD (pH = 7.4): 2.1706748
• Log P: 2.1706827
• Molar Refractivity: 63.8003 cm^3
• Polarizability: 23.129147 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%