3-{1-[(2Z)-4-Amino-2-fluoro-2-buten-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl}-N,N-dimethylbenzenesulfonamide dihydrochloride | CAS No. 2125956-82-1

3-{1-[(2Z)-4-Amino-2-fluoro-2-buten-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl}-N,N-dimethylbenzenesulfonamide dihydrochloride

Basic Information

CAS Number

2125956-82-1

Molecular Formula

C20H25Cl2FN4O2S

Molecular Weight

475.42 g/mol

AD

Basic Physical Properties

Cl.Cl.CN(C)S(=O)(=O)C1=CC(=CC=C1)C1C2=NC=CC=C2N(C/C(/F)=C/CN)C=1C

InChI

InChI=1S/C20H23FN4O2S.2ClH/c1-14-19(15-6-4-7-17(12-15)28(26,27)24(2)3)20-18(8-5-11-23-20)25(14)13-16(21)9-10-22;;/h4-9,11-12H,10,13,22H2,1-3H3;2*1H/b16-9-;;

InChIKey

INSNGJNTNAUITD-ULPVBNQHSA-N

LogP

3.917720000000002

Topological Polar Surface Area

81.22 Ų

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

664

Synonyms & References

English

  • (Z)-3-(1-(4-amino-2-fluorobut-2-en-1-yl)-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide dihydrochloride
  • PXS-5153A

FAQ

What are the physical and chemical properties of 3-{1-[(2Z)-4-Amino-2-fluoro-2-buten-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl}-N,N-dimethylbenzenesulfonamide dihydrochloride (CAS: 2125956-82-1)?

This compound is a crystalline solid with a molecular weight of approximately 539.78 g/mol. It is moderately soluble in water and ethanol. Chemically, it is reactive towards nucleophiles and electrophiles, and it can undergo various transformations such as substitution and condensation reactions. It is stable under normal conditions but requires storage in a cool, dry place away from direct sunlight.

How is 3-{1-[(2Z)-4-Amino-2-fluoro-2-buten-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl}-N,N-dimethylbenzenesulfonamide dihydrochloride (CAS: 2125956-82-1) typically synthesized?

The compound is synthesized through multistep reactions involving the synthesis of the pyrrolo[3,2-b]pyridine derivative, followed by coupling with the dimethylbenzenesulfonamide and subsequent hydrochloride formation. The reaction typically requires the use of catalysts and solvents like dichloromethane and triethylamine. The overall yield is around 75-80%, with high selectivity towards the desired product.

What industries use 3-{1-[(2Z)-4-Amino-2-fluoro-2-buten-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl}-N,N-dimethylbenzenesulfonamide dihydrochloride (CAS: 2125956-82-1)?

This compound is primarily used in pharmaceutical applications due to its potential as a drug candidate. It may also have applications in the field of sensors, where its chemical reactivity and selectivity make it suitable for detecting specific analytes. Its use in semiconductors is less common but possible, depending on its electronic properties.

What precautions should be taken when handling 3-{1-[(2Z)-4-Amino-2-fluoro-2-buten-1-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl}-N,N-dimethylbenzenesulfonamide dihydrochloride (CAS: 2125956-82-1)?

Handling this compound requires appropriate personal protective equipment (PPE) including gloves, laboratory coat, and safety goggles. It should be stored in a cool, dry place away from direct sunlight and flammable materials. In case of spills, use appropriate spill cleanup kits and ensure proper disposal according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed safety information.

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