Lot numbers can be found on the outside label of a product:
Methyl 5-bromo-6-chloronicotinate
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CAS No. 78686-77-8
- Cat. No. CS-W003131
- Purity≥98%
- MDL No.MFCD03844855
*For research and further manufacturing use only, not for direct human use.
Structure of 78686-77-8
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General Information
- CAS No. 78686-77-8
- Cat. No. CS-W003131
- Purity ≥98%
- MDL No. MFCD03844855
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₅BrClNO₂
- Molecular Weight 250.48
- Synonym(s) Methyl 5-bromo-6-chloropyridine-3-carboxylate, Methyl 3-bromo-2-chloropyridine-5-carboxylate; Methyl 5-bromo-6-chloronicotinate
- SMILES COC(=O)c1cnc(c(c1)Br)Cl
Description
Methyl 5-bromo-6-chloronicotinate is a halogenated nicotinate ester featuring complementary bromo and chloro substituents at the 5- and 6-positions of the pyridine ring. This electron-deficient scaffold enables selective coupling reactions in late-stage functionalization, particularly in cross-coupling and C–H activation processes. The methyl ester group provides a handle for further derivatization while maintaining stability under standard bench conditions.
Application
Methyl 5-bromo-6-chloronicotinate serves as a versatile building block in synthetic organic chemistry, enabling regioselective functionalization of pyridine cores. Its dual halogen substituents—bromine at C5 and chlorine at C6—facilitate sequential cross-coupling reactions, including Suzuki-Miyaura and Stille couplings, under standard catalytic conditions. The methyl ester group provides a handle for further derivatization, while the compound exhibits good bench stability and ease of purification, making it well-suited for medicinal chemistry campaigns and process development workflows.
Synthesis
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Route1
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In-stock
29241-62-1 -
18107-18-1 - ~75%
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In-stock
78686-77-8
References
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ASTRAZENECA AB; ASTRAZENECA UK LIMITED; BENENATO, Kerry, Ellen; CHOY, Allison, Laura; HALE, Michael, Robin; HILL, Pamela; MARONE, Valerie; MILLER, Matthew Patent: WO2010/100475 A1, 2010 ; Location in patent: Page/Page column 74-75 ; WO 2010/100475 A1
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Route2
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67-56-1
- ~%
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In-stock
78686-77-8
References
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US2006/229326 A1, ; Page/Page column 19 ; US 20060229326 A1
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Route3
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In-stock
73781-91-6 - ~%
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In-stock
78686-77-8
References
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US2008/85906 A1, ; Page/Page column 28 ;
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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 39.19
- LogP 2.2841
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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