100596-39-2 Usage
Description
METHYL-3-NITRO-4-(3,5-DICARBOXYMETHYL-PHENOXY)-BENZOATE is a versatile chemical compound derived from benzoic acid, featuring nitro, carboxymethyl, and phenoxy functional groups. Its diverse functionality and reactivity make it a valuable intermediate in the synthesis of pharmaceuticals and agrochemicals, as well as a promising building block for developing new compounds with specialized properties and functions in the fields of organic chemistry and materials science.
Uses
Used in Pharmaceutical Industry:
METHYL-3-NITRO-4-(3,5-DICARBOXYMETHYL-PHENOXY)-BENZOATE is used as a key intermediate in the synthesis of various pharmaceuticals for its ability to contribute to the development of new drugs with unique therapeutic properties.
Used in Agrochemical Industry:
METHYL-3-NITRO-4-(3,5-DICARBOXYMETHYL-PHENOXY)-BENZOATE is utilized as an intermediate in the production of agrochemicals, such as pesticides and herbicides, due to its potential to enhance the effectiveness and selectivity of these compounds in agricultural applications.
Used in Organic Chemistry Research:
METHYL-3-NITRO-4-(3,5-DICARBOXYMETHYL-PHENOXY)-BENZOATE serves as a valuable building block in organic chemistry research, enabling the creation of new compounds with specialized properties and functions, such as novel catalysts, ligands, or functional materials.
Used in Materials Science:
In the field of materials science, METHYL-3-NITRO-4-(3,5-DICARBOXYMETHYL-PHENOXY)-BENZOATE is employed for its potential to contribute to the development of advanced materials with unique characteristics, such as improved mechanical properties, thermal stability, or specific optical and electronic properties.
Check Digit Verification of cas no
The CAS Registry Mumber 100596-39-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,0,0,5,9 and 6 respectively; the second part has 2 digits, 3 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 100596-39:
(8*1)+(7*0)+(6*0)+(5*5)+(4*9)+(3*6)+(2*3)+(1*9)=102
102 % 10 = 2
So 100596-39-2 is a valid CAS Registry Number.
InChI:InChI=1/C18H15NO9/c1-25-16(20)10-4-5-15(14(9-10)19(23)24)28-13-7-11(17(21)26-2)6-12(8-13)18(22)27-3/h4-9H,1-3H3
100596-39-2Relevant articles and documents
Study on selectin blocker. 8. Lead discovery of a non-sugar antagonist using a 3D-pharmacophore model
Hiramatsu, Yasuyuki,Tsukida, Takahiro,Nakai, Yoshiyuki,Inoue, Yoshimasa,Kondo, Hirosato
, p. 1476 - 1483 (2007/10/03)
We have developed a pharmacophore model of a ligand/E-selectin complex to screen drug candidates for selectin blockers. In a series of sugar mimetic studies of the E-selectin ligand, sialyl Lewis X (sLe(x)), we have already found a potent compound, a sulfated Le(x) analogue (1), and also have proposed how compound I binds to E-selectin (Tsujishita, H.; Hiramatsu, Y.; Kondo, N.; Ohmoto, H.; Kondo, H.; Kiso, M.; Hasegawa, A. J. Med. Chem. 1997, 40, 362-369). To find drug candidates that fit into the binding pocket of E- selectin, we constructed an original 3D-pharmacophore model from structural information of a compound 1/E-selectin complex model and screened lead compounds for selectin blockers using a commercially available database ACD- 3D. As a result, we discovered a lead compound (2) containing good selectin inhibitory activity, and in addition, we succeeded to preliminarily optimize it to a more active lead compound (3) with micromolar IC50 values, based on the 3D-pharmacophore model investigation. This methodology using the 3D- pharmacophore model could be applicable as a pre-screen system for selectin blockers.
