2-chloro-1-(7-nitro-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one

• ChemBase ID: 301832
• Molecular Formular: C10H9ClN2O3S
• Molecular Mass: 272.70806
• Monoisotopic Mass: 272.00224084
• SMILES: c1cc2c(cc1[N+](=O)[O-])SCCN2C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCSc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9ClN2O3S/c11-6-10(14)12-3-4-17-9-5-7(13(15)16)1-2-8(9)12/h1-2,5H,3-4,6H2
• InChIKey: FICCRNLYYKLDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(7-nitro-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
• Synonyms: 4-(2-Chloroacetyl)-7-nitro-2H-1,4-benzothiazine

Database IDs

• CAS Number: 1202773-08-7
• MDL Number: MFCD23379862

CALCULATED PROPERTIES

• Acid pKa: 16.757637
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.749357
• LogD (pH = 7.4): 1.749357
• Log P: 1.749357
• Molar Refractivity: 67.1079 cm^3
• Polarizability: 25.021816 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• 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%