Lot numbers can be found on the outside label of a product:
Methyl 5-nitro-1H-indole-3-carboxylate
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CAS No. 686747-51-3
- Cat. No. CS-W022871
- Purity≥95%
- MDL No.MFCD06204072
*For research and further manufacturing use only, not for direct human use.
Structure of 686747-51-3
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General Information
- CAS No. 686747-51-3
- Cat. No. CS-W022871
- Purity ≥95%
- MDL No. MFCD06204072
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₈N₂O₄
- Molecular Weight 220.18
- Synonym(s) Methyl5-nitro-1H-indole-3-carboxylate
- SMILES COC(=O)C1=CNC2=C1C=C(C=C2)[N+]([O-])=O
Description
Methyl 5-nitro-1H-indole-3-carboxylate features a nitro-substituted indole core with a methyl ester at the 3-position, offering enhanced solubility and reactivity in synthetic transformations. The electron-deficient aromatic system facilitates electrophilic substitution and coupling reactions, while the bench-stable ester group enables straightforward derivatization under standard conditions.
Application
Methyl 5-nitro-1H-indole-3-carboxylate serves as a versatile building block in heterocyclic synthesis, enabling direct functionalization at the C5 position via electrophilic substitution or transition-metal-catalyzed coupling. The nitro group enhances reactivity for subsequent reduction and derivatization, while the methyl ester provides a handle for selective hydrolysis or cross-coupling. Its bench-stable nature and compatibility with standard reaction conditions make it valuable for medicinal chemistry and API intermediate development.
Synthesis
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Route1
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67-56-1 -
In-stock
6958-37-8 - ~67%
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In-stock
686747-51-3
References
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MEDICAL RESEARCH COUNCIL Patent: WO2007/135380 A2, 2007 ; Location in patent: Page/Page column 44 ;
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Route2
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In-stock
6146-52-7 - ~%
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In-stock
686747-51-3
References
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Collection of Czechoslovak Chemical Communications, , vol. 71, # 6 p. 899 - 911
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Route3
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6953-35-1
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In-stock
686747-51-3
References
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Collection of Czechoslovak Chemical Communications, , vol. 71, # 6 p. 899 - 911
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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 85.23
- LogP 1.8627
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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