Methyl5-bromo-6-fluoronicotinate

Name: Methyl5-bromo-6-fluoronicotinate
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CAS No. 405939-62-0
Cat. No. CS-0172499
Molecule weight234.02
Purity≥97%
MDL No.MFCD14697990

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Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Methyl5-bromo-6-fluoronicotinate|CS-0172499

Structure of 405939-62-0

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General Information

CAS No. 405939-62-0
Cat. No. CS-0172499
Purity ≥97%
MDL No. MFCD14697990
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅BrFNO₂
Molecular Weight 234.02
Synonym(s) Methyl 5-bromo-6-fluoronicotinate
SMILES COC(=O)C1=CC(=C(F)N=C1)Br

Description

Methyl 5-bromo-6-fluoronicotinate is a fluorinated heterocyclic ester featuring complementary halogen substituents at the 5- and 6-positions of the nicotinate ring. This electron-deficient scaffold enables direct functionalization in cross-coupling reactions, particularly Pd-catalyzed transformations. The methyl ester group facilitates derivatization while maintaining stability under standard bench conditions.

Application

Methyl 5-bromo-6-fluoronicotinate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions due to its complementary halogen functionality. The bromine and fluorine substituents provide orthogonal reactivity, facilitating sequential functionalization. Its stability under standard bench conditions and compatibility with common protecting groups make it ideal for constructing complex heterocyclic scaffolds and API intermediates.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H320-H335
Precautionary Statements : P261-P280-P302+P352

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Computational Chemistry Data

TPSA 39.19
LogP 1.7698
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Pyridine compounds

Key Words

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Methyl5-bromo-6-fluoronicotinate

CAS No. 405939-62-0

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