5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (1:1) | CAS No. 952340-39-5

5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (1:1)

Basic Information

CAS Number

952340-39-5

Molecular Formula

C14H17NO4S2

Molecular Weight

327.43 g/mol

AD

Basic Physical Properties

Boiling Point

593.1°C at 760 mmHg

Flash Point

312.5 °C

CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCC2=CC(=O)SC21

InChI

InChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h3,6,8H,1-2,4H2;2-5H,1H3,(H,8,9,10)

InChIKey

FQNGDMMHUSPFOL-UHFFFAOYSA-N

LogP

1.78982

Topological Polar Surface Area

83.47 Ų

Hydrogen Bond Donor/Acceptor

2 / 5

Complexity

406

Synonyms & References

English

  • A859116
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one p-toluene sulfonate
  • FT-0696946
  • J-509547
  • 952340-39-5
  • DTXSID10668256
  • FQNGDMMHUSPFOL-UHFFFAOYSA-N
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridine-2-on p-toluenesulfonate
  • 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate
  • SCHEMBL987415
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]-pyridin-2-one p-toluenesulfonate
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2 -c]pyridin-2-one p-toluenesulfonate
  • AKOS015855795
  • 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one4-methylbenzenesulfonate
  • AC-26986
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one p-toluenesulfonate
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid
  • 4-Methylbenzene-1-sulfonic acid--5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one (1/1)
  • 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (1:1)
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one,4-methylbenzenesulfonic acid
  • 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridine-2(4H)-one tosylate
  • THIENO[3,2-C]PYRIDIN-2(4H)-ONE,5,6,7,7A-TETRAHYDRO-,4-METHYLBENZENESULFONATE (1:1)
  • 2-oxo-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine-p-toluenesulfonate
  • 5,6,7,7a-tetra
  • 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]-pyridin-2-one toluene-4-sulfonate
  • 5,6,7,7a-tetrahydro-4H-tieno[3,2-c]pyridine-2-on toluene-4-sulfonate
  • 5,6,7,7a-tetrahydro-thieno-[3,2-c]-pyridin-2(4H)-one p-toluenesulfonate

MDL Number

MFCD12407185

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (CAS: 952340-39-5)?

5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (CAS: 952340-39-5) has a crystalline form and a molecular weight of approximately 392.43 g/mol. It is poorly soluble in water but soluble in organic solvents like DMSO and DMF. This compound is relatively stable but can react with strong bases. It is used in the synthesis of various heterocyclic compounds and as a precursor in pharmaceuticals.

How is 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (CAS: 952340-39-5) typically synthesized?

5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate is synthesized by reacting 4-methylbenzenesulfonyl chloride with 5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one. The reaction typically occurs in the presence of a base like triethylamine. The yield is moderate to high, and the product is purified by recrystallization from ethanol.

What industries use 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (CAS: 952340-39-5)?

5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate is primarily used in the pharmaceutical industry as an intermediate in the synthesis of various drugs. It is also utilized in the polymer industry for its potential to enhance material properties and in the semiconductor industry for its use as a precursor in the production of electronic materials.

What precautions should be taken when handling 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate (CAS: 952340-39-5)?

When handling 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate, wear appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. Ensure storage in a cool, dry place away from incompatible materials. Fume hoods should be used during handling to minimize inhalation risk. In case of spill, neutralize with an appropriate base and dispose of waste according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.

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