3012-76-8 Usage
Description
(2E,4E,6E)-7-(4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl)-3-methyl-octa-2,4,6-trienoic acid is a complex organic compound with a unique molecular structure. It is characterized by the presence of a benzofuran ring, three double bonds, and a carboxylic acid group. (2E,4E,6E)-7-(4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl)-3-me thyl-octa-2,4,6-trienoic acid is a yellow solid and is known to be an impurity in the synthesis of Ro 22-5112 (R637180), a retinoid used in the study of carcinogenesis inhibition.
Uses
Used in Pharmaceutical Industry:
(2E,4E,6E)-7-(4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl)-3-methyl-octa-2,4,6-trienoic acid is used as an impurity in the synthesis of Ro 22-5112 (R637180), a retinoid that has been studied for its potential as a carcinogenesis inhibitor. This suggests that it may have potential applications in the development of cancer treatments or prevention strategies.
Used in QSAR Analysis:
In the field of cheminformatics, (2E,4E,6E)-7-(4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl)-3-methyl-octa-2,4,6-trienoic acid can be used in quantitative structure-activity relationship (QSAR) analysis. QSAR is a computational method used to predict the biological activity of compounds based on their chemical structure. (2E,4E,6E)-7-(4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl)-3-me thyl-octa-2,4,6-trienoic acid's unique structure may provide valuable insights into the relationship between molecular features and their effects on biological processes, particularly in the context of carcinogenesis inhibition.
Check Digit Verification of cas no
The CAS Registry Mumber 3012-76-8 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,0,1 and 2 respectively; the second part has 2 digits, 7 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 3012-76:
(6*3)+(5*0)+(4*1)+(3*2)+(2*7)+(1*6)=48
48 % 10 = 8
So 3012-76-8 is a valid CAS Registry Number.
InChI:InChI=1/C20H28O3/c1-14(12-18(21)22)8-6-9-15(2)16-13-17-19(3,4)10-7-11-20(17,5)23-16/h6,8-9,12-13,16H,7,10-11H2,1-5H3,(H,21,22)/b8-6+,14-12+,15-9+
3012-76-8Relevant articles and documents
Superoxidation of retinoic acid
Washington, Ilyas,Turro, Nicholas J.,Nakanishi, Koji
, p. 1394 - 1397 (2008/02/12)
Atmospheric pressure chemical ionization mass spectroscopy (APCI-MS) was used to examine the light-induced oxidation products of retinoic acid under conditions that favor and preclude its aggregation. We observed that in conditions that favor aggregation, i.e. in aqueous solutions, retinoic acid undergoes superoxidation to yield highly oxidized species. Oxidation is limited, however, in the absence of such communication, i.e. when the polyene is fully solvated. From a comparison of the measured MS with that obtained from chemical oxidation of retinoic acid under conditions that promote radical oxidation and singlet oxygen-mediated oxidation, we conclude that superoxidation is mediated by reactive oxygen species other than singlet oxygen.
Characterization of autoxidation products of retinoic acid
Oyler,Motto,Naldi,Facchine,Hamburg,Burinsky,Dunphy,Cotter
, p. 7679 - 7694 (2007/10/02)
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