Lot numbers can be found on the outside label of a product:
Benzo[d][1,3]dioxole-4-carboxylic acid
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CAS No. 5768-39-8
- Cat. No. CS-W022580
- Purity≥96%
- MDL No.MFCD01076411
*For research and further manufacturing use only, not for direct human use.
![Benzo[d][1,3]dioxole-4-carboxylic acid|CS-W022580](https://file.chemscene.com/productPIC/CS-W022580.gif)
Structure of 5768-39-8
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General Information
- CAS No. 5768-39-8
- Cat. No. CS-W022580
- Purity ≥96%
- MDL No. MFCD01076411
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆O₄
- Molecular Weight 166.13
- Synonym(s) 1,3-Benzodioxole-4-carboxylic acid
- SMILES OC(=O)C1=CC=CC2=C1OCO2
Description
Benzo[d][1,3]dioxole-4-carboxylic acid features a rigid, electron-rich benzodioxole core paired with a carboxylic acid group, enabling direct incorporation into bioactive molecules. This structural motif enhances metabolic stability and solubility in medicinal chemistry applications. The compound serves as a key scaffold for drug discovery projects requiring aromatic heterocycles with balanced polarity and low toxicity.
Application
Benzo[d][1,3]dioxole-4-carboxylic acid serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling efficient access to bioactive heterocyclic scaffolds. Its ortho-dioxyphenyl carboxylic acid structure provides robust bench stability, facilitates direct functionalization at the carboxyl group, and supports diverse transformations including amide formation, esterification, and coupling reactions. The fused benzodioxole ring imparts favorable metabolic stability and lipophilicity modulation, making it a practical choice for constructing pharmacologically relevant core structures.
Synthesis
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Route1
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![Ethyl benzo[d][1,3]dioxole-4-carboxylate|CS-0660059](https://file.chemscene.com/productPIC/CS-0660059.gif)
23158-06-7 - ~97%
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In-stock
5768-39-8
References
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Mitsubishi Tanabe Pharma Corporation Patent: EP2116538 A1, 2009 ; Location in patent: Page/Page column 49 ;
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Route2
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In-stock
![Benzo[d][1,3]dioxole-4-carbaldehyde|CS-0043988](https://file.chemscene.com/productPIC/CS-0043988.gif)
7797-83-3 - ~96%
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In-stock
5768-39-8
References
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SmithKline Beecham Corporation Patent: US6500863 B1, 2002 ; US 6500863 B1
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Route3
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In-stock
![Methyl benzo[d][1,3]dioxole-4-carboxylate|CS-W002782](https://file.chemscene.com/productPIC/CS-W002782.gif)
33842-16-9 - ~91%
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In-stock
5768-39-8
References
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Huang, Zhiqiang; Liu, Yuxiu; Li, Yongqiang; Xiong, Lixia; Cui, Zhipeng; Song, Hongjian; Liu, Hongli; Zhao, Qiqi; Wang, Qingmin Journal of Agricultural and Food Chemistry, 2011 , vol. 59, # 2 p. 635 - 644
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302
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Precautionary Statements : P264-P270-P330-P501
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Quality Control
Computational Chemistry Data
- TPSA 55.76
- LogP 1.1135
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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