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

• ChemBase ID: 249298
• Molecular Formular: C10H10ClNOS
• Molecular Mass: 227.7105
• Monoisotopic Mass: 227.01716263
• SMILES: N1(c2c(SCC1)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCSc2c1cccc2
• InChI: InChI=1S/C10H10ClNOS/c11-7-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h1-4H,5-7H2
• InChIKey: AYFZGNOUGDUMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20751-75-1
• MDL Number: MFCD06655687
• PubChem SID: 164305208
• PubChem CID: 4962259

CALCULATED PROPERTIES

• Acid pKa: 16.762815
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8093728
• LogD (pH = 7.4): 1.8093728
• Log P: 1.8093728
• Molar Refractivity: 59.7832 cm^3
• Polarizability: 23.04235 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.315

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%