CAS 1346753-05-6: 9H-Xanthene-2-acetic acid, α-methyl-9-oxo-, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1)

Description: 9H-Xanthene-2-acetic acid, α-methyl-9-oxo-, compound with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1) is a complex organic compound characterized by its unique structural features, which include a xanthene moiety and a pyrimidoazepine component. The xanthene structure contributes to its potential as a chromophore, while the presence of the acetic acid functional group may impart acidic properties, influencing solubility and reactivity. The compound's molecular interactions are likely influenced by hydrogen bonding and π-π stacking due to the aromatic nature of the xanthene ring. This compound may exhibit biological activity, potentially serving as a pharmacophore in medicinal chemistry. Its synthesis and characterization would typically involve standard organic reactions, and its stability and reactivity could be assessed through various analytical techniques such as NMR, IR spectroscopy, and mass spectrometry. Overall, the compound's unique combination of structural elements suggests potential applications in pharmaceuticals or materials science, although specific biological or chemical properties would require further investigation.

Formula: C₁₆H₁₂O₄·C₉H₁₆N₂

InChI: InChI=1S/C16H12O4.C9H16N2/c1-9(16(18)19)10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)20-14;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-9H,1H3,(H,18,19);1-8H2

InChI key: InChIKey=ZLFMLTKPDRGWFB-UHFFFAOYSA-N

SMILES: O=C(O)C(C1=CC=C2OC=3C=CC=CC3C(=O)C2=C1)C.N1=C2N(CCC1)CCCCC2

Synonyms:

• 2-(9-Oxoxanthen-2-yl)propionic acid 1,8-diazabicyclo[5.4.0]undec-7-ene salt
• 9H-Xanthene-2-acetic acid, α-methyl-9-oxo-, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1)
• α-Methylxanthoneacetic acid 1,8-diazabicyclo[5.4.0]undec-7-ene salt

2-(9-Oxoxanthen-2-yl)propionic Acid 1,8-Diazabicyclo[5.4.0]undec-7-ene Salt

CAS: 1346753-05-6

• Formula: C₂₅H₂₈N₂O₄
• Purity: >98.0%(HPLC)
• Color and Shape: White to Almost white powder to crystal
• Molecular weight: 420.51

2-(9-Oxoxanthen-2-yl)propionic Acid 1,8-Diazabicyclo[5.4.0]undec-7-ene Salt

CAS: 1346753-05-6

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• Formula: C₂₅H₂₈N₂O₄
• Purity: Min. 95%
• Molecular weight: 420.51 g/mol