Lot numbers can be found on the outside label of a product:
1,4-Benzodioxan-5-carboxylic acid
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CAS No. 4442-53-9
- Cat. No. CS-W009014
- Purity≥98%
- MDL No.MFCD00239415
*For research and further manufacturing use only, not for direct human use.
Structure of 4442-53-9
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General Information
- CAS No. 4442-53-9
- Cat. No. CS-W009014
- Purity ≥98%
- MDL No. MFCD00239415
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₈O₄
- Molecular Weight 180.16
- Synonym(s) 2,3-Ethylenedioxybenzoic Acid
- SMILES O=C(C1=C2C(OCCO2)=CC=C1)O
Description
1,4-Benzodioxan-5-carboxylic acid features a rigid, electron-rich benzodioxane core paired with a carboxylic acid group, enabling straightforward derivatization. This structural combination imparts stability and solubility in polar solvents, making it valuable for synthesizing bioactive molecules and pharmaceutical intermediates under standard conditions.
Application
1,4-Benzodioxan-5-carboxylic acid serves as a versatile building block in medicinal chemistry, enabling the construction of bioactive heterocycles through standard functional group manipulations. Its rigid, oxygenated scaffold provides enhanced metabolic stability and modulates physicochemical properties. The carboxylic acid functionality facilitates straightforward derivatization via amide, ester, or acyl chloride formation, supporting diverse downstream synthetic routes. Bench-stable and readily purified by recrystallization, it functions effectively in multistep syntheses requiring predictable reactivity and structural integrity.
Synthesis
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Route1
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In-stock
29668-43-7 - ~%
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In-stock
4442-53-9
References
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GLENMARK PHARMACEUTICALS S.A.; GHARAT, Laxmikant Atmaram; MUTHUKAMAN, Nagarajan; DESHMUKH, Sanjay; KHAIRATKAR-JOSHI, Neelima; KATTIGE, Vidya Ganapati Patent: WO2013/153535 A1, 2013 ; Location in patent: Page/Page column 63 ;
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Route2
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In-stock
303-38-8 -
106-93-4 - ~%
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In-stock
4442-53-9
References
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Adir et Compagnie Patent: US5919814 A1, 1999 ;
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Route3
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In-stock
303-38-8
- ~%
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In-stock
4442-53-9
References
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Duan, Yong-Tao; Yao, Yong-Fang; Huang, Wei; Makawana, Jigar A.; Teraiya, Shashikant B.; Thumar, Nilesh J.; Tang, Dan-Jie; Tao, Xiang-Xiang; Wang, Zhong-Chang; Jiang, Ai-Qin; Zhu, Hai-Liang Bioorganic and Medicinal Chemistry, 2014 , vol. 22, # 11 p. 2947 - 2954
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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 : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352
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Quality Control
Computational Chemistry Data
- TPSA 55.76
- LogP 1.156
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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