6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid methyl ester 1,1-dioxide structure

3D Mol Similar

6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid methyl ester 1,1-dioxide

: Iupac Name：methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate; CAS No.: 70415-50-8; Molecular Weight：309.735; Modify Date.: 2022-11-29 04:14; Introduction: Intermediate in the production of Lornoxicam. An analgesic, anti-inflammatory agent. 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid methyl ester 1,1-dioxideSupplier View more+

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1. Names and Identifiers

: 1.1 Name; 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid methyl ester 1,1-dioxide; 1.2 Synonyms; 2H-Thieno[2,3-e]-1,2-thiazine-3-carboxylic acid, 6-chloro-4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide 6-CHLORO-4-HYDROXY-2-METHYL-1,1-DIOXO-1,2-DIHYDRO-1LAMBDA*6*-THIENO[2,3-E][1,2]THIAZINE-3-CARBOXYLIC ACID METHYL ESTER 6-chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine carboxylic acid methyl ester 1,1-dioxide 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid meth 6-chloro-4-hydroxy-2-methyl-2h-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid methyl ester 1,1-dioxide 6-CHLORO-4-HYDROXY-2-METHYL-3-METHO-XYCARBONYL-2H-THIENO[2,3-E]-1,2-THIAZINE-1,1-DIOXIDE AKOS 90294 XLT-A5; View all

1.3 CAS No.: 70415-50-8

1.4 CID: 54697517

1.5 EINECS(EC#): 615-114-1

1.6 Molecular Formula: C9H8ClNO5S2 (isomer)

1.7 Inchi: InChI=1S/C9H8ClNO5S2/c1-11-6(9(13)16-2)7(12)8-4(18(11,14)15)3-5(10)17-8/h3,12H,1-2H3

1.8 InChIkey: HITUAYIBHWKKFU-UHFFFAOYSA-N

1.9 Canonical Smiles: CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)OC

1.10 Isomers Smiles: CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)OC

2. Properties

2.1 Density: 1.728

2.1 Melting point: 198-200°C

2.1 Boiling point: 482.343°C at 760 mmHg

2.1 Refractive index: 1.663

2.1 Flash Point: 245.513°C

2.1 Precise Quality: 308.95300

2.1 PSA: 120.53000

2.1 logP: 2.45390

2.1 Storage: Refrigerator

2.2 Chemical Properties: Pale Yellow Solid

2.3 pKa: 4.50±1.00(Predicted)

2.4 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Usage: Intermediate in the production of Lornoxicam. An analgesic, anti-inflammatory agent. 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid methyl ester 1,1-dioxideSupplier

4. Safety and Handling

4.1 Hazard Declaration: H301

4.1 Caution Statement: P261, P264, P270, P271, P273, P301+P310, P301+P312, P304+P312, P304+P340, P312, P321, P330, P405, P501

4.1 Specification: ?6-Chloro-4-hydroxy-2-methyl-3-methoxycarbonyl-2H-thieno [2,3-e]-1,2-thiazine-1,1-dioxyde (CAS NO.70415-50-8) is also named as 2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic acid, 6-chloro-4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide?; Methyl 6-chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e][1,2]thiazine-3-carboxylate 1,1-dioxide ; Methyl-6-chlor-4-hydroxy-2-methyl-2H-thieno[2,3-e][1,2]thiazin-3-carboxylat-1,1-dioxid ; 6-Chloro-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6*-thieno[2,3-e][1,2]thiazine-3-carboxylic acid methyl ester ; 6-Chloro-4-hydroxy-2-methyl-2H-thieno2,3-e-1,2-thiazine-3-carboxylic acid methyl ester 1,1-dioxide .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. Computational chemical data

Molecular Weight: 309.735g/mol
Molecular Formula: C₉H₈ClNO₅S₂
Compound Is Canonicalized: True
XLogP3-AA: 1.9
Exact Mass: 308.9532424
Monoisotopic Mass: 308.9532424
Complexity: 512
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 121
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByOABkAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAEABgAAAHgYASAAACA6B0CYyCYIABgqMACTSSHBDAJAgLRBAiBiICsgKJiKhMjCBUAAkwAE4uQaAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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