CAS 2181-76-2

(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate

Description:

The chemical substance with the name "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate" and CAS number "2181-76-2" is a complex organic compound characterized by its intricate molecular structure, which includes multiple functional groups such as hydroxyl (-OH) and carboxyl (-COOH) groups. This compound features a dihydropyridine moiety, which is known for its role in various biological activities, including potential pharmacological effects. The presence of the indolium structure suggests that it may exhibit unique electronic properties, potentially influencing its reactivity and interactions with biological targets. Additionally, the stereochemistry indicated by the (1E,2S) and (2E) designations implies specific spatial arrangements of atoms, which can significantly affect the compound's biological activity and solubility. Overall, this substance may have applications in medicinal chemistry or as a biochemical probe, although further studies would be necessary to elucidate its specific properties and potential uses.

Formula: C₁₈H₁₆N₂O₈

InChI: InChI=1/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m0/s1

InChI key: InChIKey=BBJUSJOGHYQDQX-AAEUAGOBSA-N

SMILES: C(=CC=1C[C@@H](C(O)=O)N=C(C(O)=O)C1)N2C=3C(C[C@H]2C(O)=O)=CC(O)=C(O)C3

Synonyms:

• Betanidin
• (2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
• 2,6-Pyridinedicarboxylic acid, 4-[2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
• 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-
• Betanidine
• (2S)-4-[2-[[(1S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol]-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
• 2,6-Pyridinedicarboxylic acid,4-[2-[(2S)-2-carboxy-2,3-dihydro-5,6- dihydroxy-1H-indol-1-yl]ethenyl]-2,3- dihydro-,(2S)-Betanidin
• (2S)-1-[2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-2,3-dihydroindole-2-carboxylate
• C08539

Betanidine

CAS: 2181-76-2

Betanidine or betanidine is a glycosidic dye or pigment responsible to provide their color to the plant. It belongs to the family of betalain and is used as coloring agent in the food industry. Betadinine is also involved in the in the metabolism of betalains via tyrosinase regulation. It has high antioxidant properties and in certains studies in mice it has been proved to be involved in the regulation of blood glucose levels.

Formula: C₁₈H₁₆N₂O₈

Purity: Min. 95%

Molecular weight: 388.3 g/mol

Ref: 3D-CAA18176