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543906-09-8

(3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester is a complex organic compound with a unique molecular structure. It is characterized by its indole-based core, which is a common structural motif found in various biologically active molecules. The presence of the ethynyl group and the methyl ester functional group further contribute to its chemical properties and potential applications.

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  • (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester

    Cas No: 543906-09-8

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  • 543906-09-8 Structure

  • Basic information

    1. Product Name: (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester
    2. Synonyms: (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester;(3aR,4S,7aR)-Methyl 4-hydroxy-4-(2-M-tolylethynyl)-octahydroindole-1-carboxylate;Mavoglurant;AFQ 056;Mavoglurant, AFQ056
    3. CAS NO:543906-09-8
    4. Molecular Formula: C19H23NO3
    5. Molecular Weight: 313.39082
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 543906-09-8.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 476.3±45.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.21
    6. Refractive Index: N/A
    7. Storage Temp.: 2-8°C
    8. Solubility: DMSO (Slightly), Methanol (Slightly)
    9. PKA: 12.75±0.20(Predicted)
    10. CAS DataBase Reference: (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester(CAS DataBase Reference)
    11. NIST Chemistry Reference: (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester(543906-09-8)
    12. EPA Substance Registry System: (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester(543906-09-8)

  • 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: 543906-09-8(Hazardous Substances Data)

543906-09-8 Usage

Uses

Used in Pharmaceutical Industry:
(3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester is used as a pharmaceutical compound for its potential therapeutic effects. Its unique structure may allow it to interact with specific biological targets, such as receptors or enzymes, which could be beneficial in the treatment of various diseases.
Used in Chemical Research:
In the field of chemical research, (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester can be used as a starting material or a building block for the synthesis of more complex molecules. Its unique structural features may enable the development of novel compounds with enhanced properties and applications.
Used in Drug Delivery Systems:
Similar to gallotannin, (3aR,4S,7aR)-Octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylic acid methyl ester could potentially be incorporated into drug delivery systems to improve its bioavailability and therapeutic efficacy. By utilizing various carriers, such as organic or metallic nanoparticles, the compound could be more effectively delivered to target cells or tissues, enhancing its overall performance in treating specific conditions.

Check Digit Verification of cas no

The CAS Registry Mumber 543906-09-8 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 5,4,3,9,0 and 6 respectively; the second part has 2 digits, 0 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 543906-09:
(8*5)+(7*4)+(6*3)+(5*9)+(4*0)+(3*6)+(2*0)+(1*9)=158
158 % 10 = 8
So 543906-09-8 is a valid CAS Registry Number.

543906-09-8SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

1.2 Other means of identification

Product number -
Other names 1H-Indole-1-carboxylic acid,octahydro-4-hydroxy-4-(2-(3-methylphenyl)ethynyl)-,methyl ester,(3aR,4S,7aR)

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:543906-09-8 SDS

543906-09-8Relevant articles and documents

AFQ056/mavoglurant, a novel clinically effective mGluR5 antagonist: Identification, SAR and pharmacological characterization

Vranesic, Ivo,Ofner, Silvio,Flor, Peter Josef,Bilbe, Graeme,Bouhelal, Rochdi,Enz, Albert,Desrayaud, Sandrine,McAllister, Kevin,Kuhn, Rainer,Gasparini, Fabrizio

, p. 5790 - 5803 (2015/01/09)

Here we describe the identification, structure-activity relationship and the initial pharmacological characterization of AFQ056/mavoglurant, a structurally novel, non-competitive mGlu5 receptor antagonist. AFQ056/mavoglurant was identified by chemical der

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