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

• ChemBase ID: 301806
• Molecular Formular: C12H14ClNOS
• Molecular Mass: 255.76366
• Monoisotopic Mass: 255.04846275
• SMILES: CC1(CN(c2ccccc2S1)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N1CC(C)(C)Sc2c1cccc2
• InChI: InChI=1S/C12H14ClNOS/c1-12(2)8-14(11(15)7-13)9-5-3-4-6-10(9)16-12/h3-6H,7-8H2,1-2H3
• InChIKey: JXHDFQCVOIPATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 591221-63-5
• MDL Number: MFCD23379846

CALCULATED PROPERTIES

• Acid pKa: 16.758957
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.454876
• LogD (pH = 7.4): 2.454876
• Log P: 2.454876
• Molar Refractivity: 68.7846 cm^3
• Polarizability: 26.716305 Å^3
• Polar Surface Area: 20.31 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%