Lot numbers can be found on the outside label of a product:
Dimethyl 1H-indole-2,3-dicarboxylate
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CAS No. 54781-93-0
- Cat. No. CS-W010344
- Purity≥98%
- MDL No.MFCD00082731
*For research and further manufacturing use only, not for direct human use.
Structure of 54781-93-0
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General Information
- CAS No. 54781-93-0
- Cat. No. CS-W010344
- Purity ≥98%
- MDL No. MFCD00082731
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₂H₁₁NO₄
- Molecular Weight 233.22
- Synonym(s) Dimethyl Indole-2,5-Dicarboxylate
- SMILES COC(=O)C1=C(C(=O)OC)C2=C(N1)C=CC=C2
Description
Dimethyl 1H-indole-2,3-dicarboxylate features a rigid indole core with two ester-functionalized positions, enabling direct incorporation into heterocyclic syntheses. The para-substituted diester motif supports transition-metal-catalyzed couplings and serves as a versatile scaffold for medicinal chemistry campaigns. This bench-stable derivative exhibits favorable solubility in common organic solvents and maintains integrity under standard reaction conditions.
Application
Dimethyl 1H-indole-2,3-dicarboxylate serves as a versatile building block in heterocyclic synthesis, enabling efficient access to substituted indole scaffolds. Its dual ester functionality supports selective derivatization and participates reliably in palladium-catalyzed cross-coupling reactions. The molecule exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for iterative synthetic sequences in medicinal chemistry and process development.
Synthesis
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References
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GLAXOSMITHKLINE LLC; HAYDAR, Simon N.; JOHNS, Brian Alvin; VELTHUISEN, Emile Johann Patent: WO2013/43553 A1, 2013 ; Location in patent: Page/Page column 124 ;
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Route2
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4916-29-4 - ~67%
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In-stock
54781-93-0
References
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Shi, Zhuangzhi; Zhang, Chun; Li, Si; Pan, Delin; Ding, Shengtao; et al. Angewandte Chemie, International Edition, 2009 , vol. 48, p. 4572 - 4576 Angewandte Chemie, 2009 , vol. 121, p. 4642 - 4646
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Route3
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74497-02-2
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In-stock
762-42-5 - ~84%
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In-stock
54781-93-0
References
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Shi, Zhuangzhi; Zhang, Chun; Li, Si; Pan, Delin; Ding, Shengtao; et al. Angewandte Chemie, International Edition, 2009 , vol. 48, p. 4572 - 4576 Angewandte Chemie, 2009 , vol. 121, p. 4642 - 4646
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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-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 68.39
- LogP 1.7411
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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