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100596-38-1

METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE is a complex chemical compound that belongs to the benzoate class. It features a methyl group, a phenyl ring, and an amino group, along with multiple methoxycarbonyl groups attached to the phenyl ring. This unique structure and functional groups make it a versatile intermediate in the synthesis of pharmaceuticals, agrochemicals, and for use in chemical research and development.

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  • 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester

    Cas No: 100596-38-1

  • USD $ 1.9-2.9 / Gram

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  • 100596-38-1 Structure

  • Basic information

    1. Product Name: METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE
    2. Synonyms: METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE;METHYL-3-AMINO-4-(3,5-DICARBOXYMETHYL-PHENOXY)-BENZOATE;1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester;DIMETHYL 5-(2-AMINO-4-(METHOXYCARBONYL)-PHENOXY)ISOPHTHALATE;Dimethyl 5-(2-amino-4-(methoxycarbonyl)phenoxy)-1,3-benzenedicarboxylate
    3. CAS NO:100596-38-1
    4. Molecular Formula: C18H17NO7
    5. Molecular Weight: 359.33
    6. EINECS: N/A
    7. Product Categories: Aromatic Esters
    8. Mol File: 100596-38-1.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 509 °C at 760 mmHg
    3. Flash Point: 211 °C
    4. Appearance: Gray crystalline powder
    5. Density: 1.302 g/cm3
    6. Vapor Pressure: 1.77E-10mmHg at 25°C
    7. Refractive Index: 1.583
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE(CAS DataBase Reference)
    11. NIST Chemistry Reference: METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE(100596-38-1)
    12. EPA Substance Registry System: METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE(100596-38-1)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 100596-38-1(Hazardous Substances Data)

100596-38-1 Usage

Uses

Used in Pharmaceutical Industry:
METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE is used as an intermediate in the synthesis of various pharmaceuticals for its potential to contribute to the development of new drugs. Its specific structure and functional groups allow for the creation of molecules with targeted therapeutic effects.
Used in Agrochemical Industry:
In the agrochemical industry, METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE serves as an intermediate in the production of agrochemicals, potentially leading to the development of new pesticides or herbicides that can improve agricultural productivity and crop protection.
Used in Chemical Research and Development:
METHYL 4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE is utilized in chemical research and development as a compound with unique properties that can be further explored and modified to create new chemical entities with specific applications in various industries.

Check Digit Verification of cas no

The CAS Registry Mumber 100596-38-1 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 8 respectively.
Calculate Digit Verification of CAS Registry Number 100596-38:
(8*1)+(7*0)+(6*0)+(5*5)+(4*9)+(3*6)+(2*3)+(1*8)=101
101 % 10 = 1
So 100596-38-1 is a valid CAS Registry Number.
InChI:InChI=1/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3

100596-38-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:100596-38-1 SDS

100596-38-1Relevant 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.

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