CAS No.100491-29-0,ETHYL 1-(2,4-DIFLUOROPHENYL)-7-CHORO-6-FLUORO-4-OXO-HYDROPYRIDINO[2,3-B] PYRIDINE-3-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100491-29-0
Name:	ETHYL 1-(2,4-DIFLUOROPHENYL)-7-CHORO-6-FLUORO-4-OXO-HYDROPYRIDINO[2,3-B] PYRIDINE-3-CARBOXYLATE
Article Data:	7

Formula:	C₁₇H₁₀ClF₃N₂O₃
Molecular Weight:	382.726
Synonyms:	7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylicacid ethyl ester;7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylicacid ethyl ester;7-Chloro-6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylicacid ethyl ester;Ethyl1-(2,4-difluorophenyl)-7-chloro-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate;
EINECS:	422-360-1
Density:	1.523 g/cm³
Melting Point:	212-215 °C
Boiling Point:	502.504 °C at 760 mmHg
Flash Point:	257.705 °C
Appearance:	almost white powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
PSA:	61.19000
LogP:	3.63310

Synthetic route

: 100490-99-1
ethyl-3,1-(2,4-difluoroanilino)-2-(2,6-dichloro-5-fluoronicotinyl) acrylate

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran for 1h; Heating;	86.5%
With sodium hydride In 1,4-dioxane for 1h; Ambient temperature;
With sodium hydride In tetrahydrofuran for 1.5h; Inert atmosphere; Reflux;	8 g
With sodium hydrogencarbonate In dichloromethane at 35℃; for 3h; Temperature; Solvent; Reagent/catalyst;

: ethyl 1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
In diethyl ether; trichlorophosphate	85%

: 105152-47-4
ethyl 2-[2-(2,4-difluorophenylamino)-5-fluoro-6-methoxynicotinoyl]acetate

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
With trichlorophosphate In diethyl ether; chloroform; water; N,N-dimethyl-formamide	72.2%

: 96568-04-6
ethyl 3-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxopropanoate

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) Ac2O / 1.) 130 deg C, 1 h, 2.) CH2Cl2, RT, 0.5 h 2: 86.5 percent / NaH / tetrahydrofuran / 1 h / Heating View Scheme
Multi-step reaction with 3 steps 1: Ac2O / 15 h / 130 °C 2: ethanol / 1 h / Ambient temperature 3: NaH / dioxane / 1 h / Ambient temperature View Scheme
Multi-step reaction with 2 steps 1.1: acetic anhydride / 1 h / 130 °C 1.2: 1 h 2.1: sodium hydride / tetrahydrofuran / 1.5 h / Inert atmosphere; Reflux View Scheme

: 96568-02-4
2,6-dichloro-5-fluoro-3-nicotinoyl chloride

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) n-BuLi, biquinoline / 1.) THF, hexane, from -30 deg C to -5 deg C, 2.) THF, hexane, RT, 1 h 2: 1.) Ac2O / 1.) 130 deg C, 1 h, 2.) CH2Cl2, RT, 0.5 h 3: 86.5 percent / NaH / tetrahydrofuran / 1 h / Heating View Scheme
Multi-step reaction with 4 steps 1: 2.) p-TsOH*H2O / 1.) ether, RT, 2 h, 2.) H2O, reflux, 2.5 h 2: Ac2O / 15 h / 130 °C 3: ethanol / 1 h / Ambient temperature 4: NaH / dioxane / 1 h / Ambient temperature View Scheme
Multi-step reaction with 3 steps 1.1: 2,2'-biquinoline; n-butyllithium / tetrahydrofuran; hexane / 1 h / -50 - 20 °C 2.1: acetic anhydride / 1 h / 130 °C 2.2: 1 h 3.1: sodium hydride / tetrahydrofuran / 1.5 h / Inert atmosphere; Reflux View Scheme

: 82671-06-5
2,6-dichloro-5-fluoro-3-pyridinecarboxylic acid

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: thionyl chloride / 2 h / 80 °C 2: 1.) n-BuLi, biquinoline / 1.) THF, hexane, from -30 deg C to -5 deg C, 2.) THF, hexane, RT, 1 h 3: 1.) Ac2O / 1.) 130 deg C, 1 h, 2.) CH2Cl2, RT, 0.5 h 4: 86.5 percent / NaH / tetrahydrofuran / 1 h / Heating View Scheme
Multi-step reaction with 5 steps 1: PCl5 / 0.13 h / 100 °C 2: 2.) p-TsOH*H2O / 1.) ether, RT, 2 h, 2.) H2O, reflux, 2.5 h 3: Ac2O / 15 h / 130 °C 4: ethanol / 1 h / Ambient temperature 5: NaH / dioxane / 1 h / Ambient temperature View Scheme
Multi-step reaction with 4 steps 1.1: thionyl chloride / 2.5 h / 85 °C 2.1: 2,2'-biquinoline; n-butyllithium / tetrahydrofuran; hexane / 1 h / -50 - 20 °C 3.1: acetic anhydride / 1 h / 130 °C 3.2: 1 h 4.1: sodium hydride / tetrahydrofuran / 1.5 h / Inert atmosphere; Reflux View Scheme

: 82671-03-2
ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 73.2 percent / trifluoroacetic acid, 7.5 N aq. HCl / 24 h / Heating 2: thionyl chloride / 2 h / 80 °C 3: 1.) n-BuLi, biquinoline / 1.) THF, hexane, from -30 deg C to -5 deg C, 2.) THF, hexane, RT, 1 h 4: 1.) Ac2O / 1.) 130 deg C, 1 h, 2.) CH2Cl2, RT, 0.5 h 5: 86.5 percent / NaH / tetrahydrofuran / 1 h / Heating View Scheme
Multi-step reaction with 5 steps 1.1: trifluoroacetic acid; hydrogenchloride / water / 26 h / Reflux 2.1: thionyl chloride / 2.5 h / 85 °C 3.1: 2,2'-biquinoline; n-butyllithium / tetrahydrofuran; hexane / 1 h / -50 - 20 °C 4.1: acetic anhydride / 1 h / 130 °C 4.2: 1 h 5.1: sodium hydride / tetrahydrofuran / 1.5 h / Inert atmosphere; Reflux View Scheme

: 367-25-9
2,4-difluorophenylamine

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ethanol / 1 h / Ambient temperature 2: NaH / dioxane / 1 h / Ambient temperature View Scheme

: 96568-05-7
2,6-dichloro-α-(ethoxymethylene)-5-fluoro-β-oxo-3-pyridinepropanoic acid ethyl ester

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ethanol / 1 h / Ambient temperature 2: NaH / dioxane / 1 h / Ambient temperature View Scheme

: 100491-29-0
ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

: 134575-17-0
tert-butyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylcarbamate

: 134575-66-9
7-([1α,5α,6α]-6-tert-Butoxycarbonylamino-3-azabicyclo[3.1.0]hex-3-yl)-6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid,ethyl ester

Conditions

Conditions	Yield
With triethylamine In methanol for 1h; Substitution; Heating;	99%

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Specification

The IUPAC name of Ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxopyridino[2,3-b]pyridine-3-carboxylate is ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate. With the CAS registry number 100491-29-0, it is also named as 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid ethyl ester. It is almost white powder which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.826; (4)ACD/LogD (pH 7.4): 1.826; (5)ACD/BCF (pH 5.5): 14.373; (6)ACD/BCF (pH 7.4): 14.373; (7)ACD/KOC (pH 5.5): 234.529; (8)ACD/KOC (pH 7.4): 234.529; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.589; (13)Molar Refractivity: 84.719 cm³; (14)Molar Volume: 251.215 cm³; (15)Polarizability: 33.585×10^-24 cm³; (16)Surface Tension: 54.381 dyne/cm; (17)Enthalpy of Vaporization: 77.155 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 382.033205; (21)MonoIsotopic Mass: 382.033205; (22)Topological Polar Surface Area: 59.5; (23)Heavy Atom Count: 26.

Preparation of Ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxopyridino[2,3-b]pyridine-3-carboxylate: It can be obtained by 2-(2,6-dichloro-5-fluoro-pyridine-3-carbonyl)-3-(2,4-difluoro-phenylamino)-acrylic acid ethyl ester. This reaction needs reagent NaH and solvent dioxane at ambient temperature. The reaction time is 1 hours.

Uses of Ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxopyridino[2,3-b]pyridine-3-carboxylate: It can react with piperazine to get 1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid ethyl ester. This reaction needs reagent pyridine at ambient temperature. The reaction time is 3 hours. The yield is 81.4%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:CCOC(=O)c1cn(c2c(c1=O)cc(c(n2)Cl)F)c3ccc(cc3F)F
2. InChI:InChI=1/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3
3. InChIKey:JLSXYCZRMYCIMY-UHFFFAOYAK