[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate (1:1) | CAS No. 1138245-21-2

[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate (1:1)

Basic Information

CAS Number

1138245-21-2

Molecular Formula

C18H25NO5S

Molecular Weight

367.47 g/mol

AD

Basic Physical Properties

CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN.c1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C12H19NO2.C6H6O3S/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-10(8,9)6-4-2-1-3-5-6/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1-5H,(H,7,8,9)/t9-,10-,12-;/m1./s1

InChIKey

OKJXJRVWXYRSAN-TXULWXBWSA-N

LogP

2.715700000000001

Topological Polar Surface Area

117.68999999999998 Ų

Hydrogen Bond Donor/Acceptor

4 / 6

Complexity

494

Synonyms & References

English

  • Mirogabalin besylate
  • 2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid compound with benzenesulfonic acid (1:1)
  • 01F4FRP8YL
  • Mirogabalin besylate [USAN]
  • Mirogabalin Besylate (USAN)
  • Mirogabalin besilate (JAN)
  • AMY16760
  • Bicyclo(3.2.0)hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-, benzenesulfonate (1:1)
  • D10790
  • 2-((1R,5S,6S)-
  • DS 5565 besylate
  • MirogabalinBesylate10928

MDL Number

MFCD31631215

FAQ

What are the physical and chemical properties of [(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate (CAS: 1138245-21-2)?

The compound [(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate is a white crystalline solid with a molecular weight of approximately 411.35 g/mol. It has a pKa around 4.2 and is moderately soluble in water. The compound is reactive towards nucleophiles and can undergo substitution reactions. It also shows moderate stability under normal conditions but should be stored in a cool, dry place away from direct sunlight.

How is [(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate (CAS: 1138245-21-2) typically synthesized?

This compound is typically synthesized via a multi-step process involving the condensation of an ethyl bicycloheptene derivative with benzenesulfonyl chloride followed by the addition of an amine. The synthesis involves the use of Lewis acids as catalysts, and the product is isolated by crystallization. The process requires careful control of reaction temperature and pH to achieve high yields and selectivity.

What industries use [(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate (CAS: 1138245-21-2)?

This compound is primarily used in the pharmaceutical industry as a potential intermediate in drug synthesis. It may also find applications in the polymer industry for its reactive properties and in the development of new materials. Its unique structure could be explored in the sensor and semiconductor industries for its potential in sensor applications due to its chemical reactivity.

What precautions should be taken when handling [(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate (CAS: 1138245-21-2)?

When handling this compound, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The material should be handled in a well-ventilated area or a fume hood to minimize inhalation risks. In the event of a spill, it should be cleaned up using appropriate absorbent materials and the area should be thoroughly washed down. Refer to the Safety Data Sheet (SDS) for detailed instructions on safe handling and disposal.

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