(5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman | CAS No. 65700-36-9

(5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman

Basic Information

CAS Number

65700-36-9

Molecular Formula

C32H40BrN5O5

Molecular Weight

654.61 g/mol

AD

Basic Physical Properties

CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O

InChI

InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23+,24-,25-,31+,32-/m0/s1

InChIKey

OZVBMTJYIDMWIL-SHUSXKRSSA-N

LogP

3.1928000000000023

Topological Polar Surface Area

118.21000000000002 Ų

Hydrogen Bond Donor/Acceptor

3 / 10

Synonyms & References

English

  • Ergotaman-3',6',18-trione,2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'a,8a)- (9CI)
  • (8S)-2-Bromo-α-Ergocryptine
  • (8S)-2-Bromo α-Ergocryptine
  • (8S)-2-Bromo-
  • 2-Bromo-
  • 8-Epibromocriptine
  • 8-Isobromocriptine
  • A-Ergocryptine
  • A-ergocryptinine
  • A-ergokryptinin
  • Isobromocriptine
  • (6aR,9S)-5-bromo-N-((2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

FAQ

What are the physical and chemical properties of (5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 65700-36-9)?

The compound (5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman has a crystalline form with a molecular weight of approximately 789.84 g/mol. It is slightly soluble in organic solvents like dichloromethane and ethanol. The compound is reactive, particularly towards nucleophiles and reducing agents. It is not flammable but should be handled with care due to its reactivity.

How is (5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 65700-36-9) typically synthesized?

The compound is typically synthesized through a multistep process involving bromination of a precursor, followed by the introduction of a hydroxyl group, isobutyl and isopropyl groups. The synthesis involves the use of reagents such as NBS (N-bromosuccinimide) and catalytic amounts of selenium dioxide. The process yields a selective product with good purity, though the exact yield varies depending on the conditions.

What industries use (5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 65700-36-9)?

This compound is used in pharmaceutical applications, particularly in the development of novel therapeutic agents. It may also find uses in the synthesis of certain polymers and as a precursor in the development of chemical sensors and materials for semiconductors. Its specific applications are limited due to its complex structure and reactivity.

What precautions should be taken when handling (5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 65700-36-9)?

Handling this compound requires the use of personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be conducted in a well-ventilated area or a fume hood to minimize exposure. Spills should be cleaned up carefully using appropriate absorbents, and the area should be thoroughly washed down. Safety data sheets (SDS) should be consulted for detailed emergency procedures and storage recommendations. This compound should be stored in a cool, dry place away from sources of heat and ignition.

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