4-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 301812
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: c1ccc2c(c1)N(C(=O)CS2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C10H8ClNO2S/c11-5-9(13)12-7-3-1-2-4-8(7)15-6-10(12)14/h1-4H,5-6H2
• InChIKey: CYIZUSMRAHFMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-(2-chloroacetyl)-2H-1,4-benzothiazin-3-one
• Synonyms: 4-(2-Chloroacetyl)-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• CAS Number: 68321-41-5
• MDL Number: MFCD23379849

CALCULATED PROPERTIES

• Acid pKa: 15.069713
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3955106
• LogD (pH = 7.4): 1.3955106
• Log P: 1.3955106
• Molar Refractivity: 59.8067 cm^3
• Polarizability: 23.155445 Å^3
• Polar Surface Area: 37.38 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%