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Basic Information
CAS No.: 82191-17-1
Name: ETHYL 2-(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-2-YL) ACETATE
Article Data: 6
Molecular Structure:
Molecular Structure of 82191-17-1 (ETHYL 2-(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-2-YL) ACETATE)
Formula: C12H13NO3S
Molecular Weight: 251.3
Synonyms: Ethyl 3,4-dihydro-3-oxo-2H-1,4-benzothiazine-2-acetate;
Density: 1.241 g/cm3
Melting Point: 126 °C
Boiling Point: 419 °C at 760 mmHg
Flash Point: 207.2 °C
PSA: 80.70000
LogP: 2.19060
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Specification

The 2H-1,4-Benzothiazine-2-aceticacid, 3,4-dihydro-3-oxo-, ethyl ester, with the CAS registry number 82191-17-1, is also known as Ethyl (3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate. This chemical's molecular formula is C12H13NO3S and molecular weight is 251.3. What's more, its IUPAC name is called Ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Physical properties about 2H-1,4-Benzothiazine-2-aceticacid, 3,4-dihydro-3-oxo-, ethyl ester are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 11.99; (6)ACD/BCF (pH 7.4): 11.99; (7)ACD/KOC (pH 5.5): 205.98; (8)ACD/KOC (pH 7.4): 205.98; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 71.91 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 65.82 cm3; (15)Molar Volume: 202.3 cm3; (16)Surface Tension: 44.3 dyne/cm; (17)Density: 1.241 g/cm3; (18)Flash Point: 207.2 °C; (19)Enthalpy of Vaporization: 67.27 kJ/mol; (20)Boiling Point: 419 °C at 760 mmHg; (21)Vapour Pressure: 3.13E-07 mmHg at 25 °C; (22)Melting Point: 126 °C.

Preparation of 2H-1,4-Benzothiazine-2-aceticacid, 3,4-dihydro-3-oxo-, ethyl ester: this chemical can be prepared by Fumaric acid diethyl ester. This reaction will occur at temperature of 170 °C for 2 hours. The yield is 92 %.

2H-1,4-Benzothiazine-2-aceticacid, 3,4-dihydro-3-oxo-, ethyl ester can be prepared by Fumaric acid diethyl ester.

Uses of 2H-1,4-Benzothiazine-2-aceticacid, 3,4-dihydro-3-oxo-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce (4-Cyanomethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid ethyl ester. This reaction needs reagents K2CO3, KI and solvent Dimethylsulfoxide at ambient temperature. The reaction time is 24 hours. The yield is 61 %.

2H-1,4-Benzothiazine-2-aceticacid, 3,4-dihydro-3-oxo-, ethyl ester is used to produce (4-Cyanomethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid ethyl ester.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1Nc2c(SC1CC(=O)OCC)cccc2
(2) InChI: InChI=1/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)
(3) InChIKey: RLTFSIFTPSJBLB-UHFFFAOYAK