ChemicalBook CAS DataBase List 757251-39-1

757251-39-1

Name	4-(4-AMINO-3-FLUOROPHENOXY)-N-METHYLPICOLINAMIDE
CAS	757251-39-1
EINECS(EC#)	692-721-8
Molecular Formula	C13H12FN3O2
MDL Number	MFCD09033852
Molecular Weight	261.25
MOL File	757251-39-1.mol

Synonyms

Regofenib impurity 4 Regorafenib USP RC A Regorafenib Impurity 35 Regorafenib Intermediate Regorafenib EP Impurity A 4-(4-amino-3-fluorophenoxy) AFP-Picolin Methylamide Impurity 4-(4-AMINO-3-FLUOROPHENOXY)-N-METHYLPICOLIMIDE 4-(4-AMINO-3-FLUOROPHENOXY)-N-METHYLPICOLINAMIDE 4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide EINECS 4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamid 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide 4-(4-AMINO-3-FLUOROPHENOXY)-N-METHYL-2-PYRIDINECARBOXAMIDE 2-Pyridinecarboxamide,4-(4-amino-3-fluorophenoxy)-N-methyl- 4-(4-Amino-3-fluorophenoxy)pyridine-2-carboxylic acid methylamine 4-(4-Amino-3-fluorophenoxy)pyridine-2-carboxylic acid methylamide AFP-Picolin Methylamide ImpurityQ: What is AFP-Picolin Methylamide Impurity Q: What is the CAS Number of AFP-Picolin Methylamide Impurity Q: What is the storage condition of AFP-Picolin Methylamide Impurity Q: What are the applications of AFP-Picolin Methylamide Impurity

Chemical Properties

Melting point	143 °C
Boiling point	459.8±45.0 °C(Predicted)
density	1.305
vapor pressure	0Pa at 20℃
storage temp.	Keep in dark place,Sealed in dry,Room Temperature
solubility	Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
form	Solid
pka	13.92±0.46(Predicted)
color	Orange to Dark Red to Brown
Water Solubility	190mg/L at 20℃
Major Application	pharmaceutical (small molecule)
InChI	InChI=1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)
InChIKey	ZQHJPIPGBODVTG-UHFFFAOYSA-N
SMILES	C1(C(NC)=O)=NC=CC(OC2=CC=C(N)C(F)=C2)=C1
LogP	1.3 at 25℃

Safety Data

WGK Germany	WGK 2
HS Code	2933.39.9200
REACH Registrations	Active
Storage Class	11 - Combustible Solids
Hazard Classifications	Acute Tox. 4 Oral Aquatic Chronic 2

Hazard Information

Chemical Properties

4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide has the appearance of a white to yellow powder or crystals, which is stable and non-reactive under normal conditions of use, storage and transport.

Uses

4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide is a compound used as a reagent to synthesize Regorafenib (R143000), a multikinase inhibitor that is used to treat patients with advanced colorectal cancer.

Definition

ChEBI: 4-(4-Amino-3-fluorophenoxy)-N-methyl-2-pyridinecarboxamide is an aromatic ether.

Synthesis

399-95-1

220000-87-3

4-(4-AMINO-3-FLUOROPHENOXY)-N-METHYLPICOLINAMIDE

757251-39-1

Under nitrogen atmosphere, 363 g of 4-amino-3-fluorophenol, 374 g of 4-chloro-N-methylpyridine-2-carboxamide and 3740 mL of N,N-dimethylacetamide were sequentially added to the reaction vessel and stirred until completely dissolved. Subsequently, 115 g of sodium hydroxide was added and the temperature of the reaction system was raised to 105 °C and the temperature was maintained for 1 hour. Upon completion of the reaction, 5600 mL of water was added to the system, the mixture was cooled to 10 °C and stirred at this temperature overnight to promote crystallization. After separation by filtration, 509 g of the brown solid product 4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide was obtained by drying. The product was analyzed by high performance liquid chromatography (HPLC) and showed a purity of 99.3%, a melting point of 141.5-142.5 °C and a yield of 88.9%.

References

[1] Patent: CN108997209, 2018, A. Location in patent: Paragraph 0024; 0025; 0027; 0029; 0031; 0033; 0035
[2] Patent: US2017/334856, 2017, A1. Location in patent: Paragraph 0036
[3] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 4, p. 577 - 583
[4] Patent: CN104592105, 2017, B. Location in patent: Paragraph 0227; 0228; 0229; 0230; 0233-0235; 0238-0241
[5] Patent: US2008/90856, 2008, A1. Location in patent: Page/Page column 34

Spectrum Detail

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