tert-Butyl 6-fluoronicotinate

Name: tert-Butyl 6-fluoronicotinate
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 676560-01-3
Cat. No. CS-0112729
Purity≥95%
MDL No.MFCD26743533

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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tert-Butyl 6-fluoronicotinate|CS-0112729

Structure of 676560-01-3

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General Information

CAS No. 676560-01-3
Cat. No. CS-0112729
Purity ≥95%
MDL No. MFCD26743533
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₁₂FNO₂
Molecular Weight None
Synonym(s) 3-Pyridinecarboxylic acid, 6-fluoro-, 1,1-diMethylethyl ester
SMILES O=C(C1=CC=C(F)N=C1)OC(C)(C)C

Description

tert-Butyl 6-fluoronicotinate features a fluorinated pyridine core with a tert-butyl ester handle, enabling direct incorporation into pharmaceutical intermediates. The electron-deficient heterocycle facilitates cross-coupling reactions under mild conditions, while the robust ester group ensures stability during purification and storage.

Application

tert-Butyl 6-fluoronicotinate serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the C6 position of the pyridine ring. Its fluorinated heterocyclic core provides enhanced metabolic stability and modulates electronic properties for drug discovery applications. The tert-butyl ester group offers excellent bench stability and facilitates straightforward deprotection under mild acidic conditions, simplifying downstream synthesis. This compound functions reliably in cross-coupling reactions and nucleophilic substitution processes, making it a practical choice for constructing complex pharmaceutical scaffolds.

Synthesis

Route1
- In-stock
  
  403-45-2
- 75-65-0
- ~%
- In-stock
  
  676560-01-3
References
- ABBOTT LABORATORIES Patent: WO2004/26822 A2, 2004 ; Location in patent: Page 63 ; WO 2004/026822 A2
Route2
- In-stock
  
  403-45-2
- 75-65-0
- In-stock
  
  36805-97-7
- ~%
- In-stock
  
  676560-01-3
References
- Madar, David J.; Djuric, Stevan W.; Michmerhuizen, Melissa J.; Kopecka, Hana A.; Li, Xiaofeng; Longenecker, Kenton L.; Pei, Zhonghua; Pireh, Daisy; Sham, Hing L.; Stewart, Kent D.; Szczepankiewicz, Bruce G.; Wiedeman, Paul E.; Yong, Hong Patent: US2004/259843 A1, 2004 ; Title/Abstract Full Text Show Details Madar, David J.; Djuric, Stevan W.; Michmerhuizen, Melissa J.; Kopecka, Hana A.; Li, Xiaofeng; Longenecker, Kenton L.; Pei, Zhonghua; Pireh, Daisy; Sham, Hing L.; Stewart, Kent D.; Szczepankiewicz, Bruce G.; Wiedeman, Paul E.; Yong, Hong Patent: US2005/215784 A1, 2005 ; US 20050215784 A1
Route3
- In-stock
  
  403-45-2
- In-stock
  
  36805-97-7
- ~%
- In-stock
  
  676560-01-3
References
- Madar, David J.; Kopecka, Hana; Pireh, Daisy; Yong, Hong; Pei, Zhonghua; Li, Xiaofeng; Wiedeman, Paul E.; Djuric, Stevan W.; Von Geldern, Thomas W.; Fickes, Michael G.; Bhagavatula, Lakshmi; McDermott, Todd; Wittenberger, Steven; Richards, Steven J.; Longenecker, Kenton L.; Stewart, Kent D.; Lubben, Thomas H.; Ballaron, Stephen J.; Stashko, Michael A.; Long, Michelle A.; Wells, Heidi; Zinker, Bradley A.; Mika, Amanda K.; Beno, David W. A.; Kempf-Grote, Anita J.; Polakowski, James; Segreti, Jason; Reinhart, Glenn A.; Fryer, Ryan M.; Sham, Hing L.; Trevillyan, James M. Journal of Medicinal Chemistry, 2006 , vol. 49, # 21 p. 6416 - 6420

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P260-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 39.19
LogP 2.176
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Pyridine compounds

Key Words

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tert-Butyl 6-fluoronicotinate

CAS No. 676560-01-3

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