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1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid is a complex chemical compound that features a 1,3-benzodioxole ring, a carbonyl group, a methoxy group, a methyl group, and an indole ring. It is an acidic compound due to the presence of a carboxylic acid group and is a derivative of the neurotransmitter serotonin. Structurally, it is related to the psychedelic compound 5-MeO-MIPT. 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid may hold potential pharmaceutical or biochemical applications, and its intricate structure suggests it could have a wide range of biological effects.

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  • 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid

    Cas No: 21722-66-7

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  • 2-[1-(1,3-benzodioxole-5-carbonyl)-5-methoxy-2-methylindol-3-yl]aceticacid

    Cas No: 21722-66-7

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  • 21722-66-7 Structure
  • Basic information

    1. Product Name: 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid
    2. Synonyms: 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid;Compound ID-955;ID-955
    3. CAS NO:21722-66-7
    4. Molecular Formula: C20H17 N O6
    5. Molecular Weight: 367.3521
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 21722-66-7.mol
  • Chemical Properties

    1. Melting Point: 160-162 °C
    2. Boiling Point: 531.5°Cat760mmHg
    3. Flash Point: 275.2°C
    4. Appearance: /
    5. Density: 1.4g/cm3
    6. Vapor Pressure: 3.98E-12mmHg at 25°C
    7. Refractive Index: 1.647
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. PKA: 3.98±0.30(Predicted)
    11. CAS DataBase Reference: 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid(CAS DataBase Reference)
    12. NIST Chemistry Reference: 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid(21722-66-7)
    13. EPA Substance Registry System: 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid(21722-66-7)
  • 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: 21722-66-7(Hazardous Substances Data)

21722-66-7 Usage

Uses

Used in Pharmaceutical Applications:
1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid is used as a potential pharmaceutical agent for its structural similarity to serotonin, which may allow it to interact with various receptors in the body and produce therapeutic effects.
Used in Biochemical Research:
In the field of biochemical research, 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid is used as a compound for studying its interactions with different biological systems, potentially leading to a better understanding of its effects and applications.
Used in Chemical Synthesis:
1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid is used as a starting material or intermediate in the synthesis of other complex organic compounds, particularly those with potential applications in the pharmaceutical or chemical industries.
Used in Drug Development:
Due to its structural complexity and potential for diverse biological effects, 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid is used in drug development as a candidate for the creation of new therapeutic agents, particularly those targeting the serotonin system.
Used in the Chemical Industry:
In the chemical industry, 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid may be used as a specialty chemical for the production of various products, such as dyes, pigments, or other specialty chemicals that require its unique structural features.

Check Digit Verification of cas no

The CAS Registry Mumber 21722-66-7 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 2,1,7,2 and 2 respectively; the second part has 2 digits, 6 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 21722-66:
(7*2)+(6*1)+(5*7)+(4*2)+(3*2)+(2*6)+(1*6)=87
87 % 10 = 7
So 21722-66-7 is a valid CAS Registry Number.
InChI:InChI=1/C20H17NO6/c1-11-14(9-19(22)23)15-8-13(25-2)4-5-16(15)21(11)20(24)12-3-6-17-18(7-12)27-10-26-17/h3-8H,9-10H2,1-2H3,(H,22,23)

21722-66-7SDS

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 2-[1-(1,3-benzodioxole-5-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid

1.2 Other means of identification

Product number -
Other names ID 955

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

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

More Details:21722-66-7 SDS

21722-66-7Downstream Products

21722-66-7Relevant articles and documents

Chemical structure and anti-inflammatory activity in the group of substituted indole-3-acetic acids

Boltze,Brendler,Jacobi,Opitz,Raddatz,Seidel,Vollbrecht

, p. 1314 - 1325 (2007/10/02)

The chemical structure of the indometacin molecule was systematically modified with the aim of producing a substance with increased anti-inflammatory activity and improved tolerance. In addition to the variations of the methylene group of the indole-3-acetic acid and substituents on the indole nucleus of indometacin, particular attention was paid to the modification of the carboxyl group of the acetic acid side chain. Among the indometacin esters, one derivative, the [1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetoxy] acetic acid (54), showed an activity approximately twice that of indometacin in the kaolin edema test in the rat paw. Chemical modification of the new compound 54 did not further improve the activity. These studies suggest that specific substitutions on the indole nucleus, in combination with the acetic acid side chain as in 1, and especially the acetoxy acetic acid side chain in 54 are responsible for the high anti-inflammatory activity of this class of substances. Several methods for the synthesis of acemetacin are described.

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