CAS No.56995-20-1,Flupirtine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56995-20-1
Name:	Flupirtine
Article Data:	7

Formula:	C₁₅H₁₇FN₄O₂
Molecular Weight:	304.324
Synonyms:	Carbamicacid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester(9CI);D 9998;Flupirtine;Katadolon;Trancopal Dolo;
EINECS:	260-503-8
Density:	1.35 g/cm³
Melting Point:	115-116°
Boiling Point:	434.9 °C at 760 mmHg
Flash Point:	216.8 °C
Solubility:	1g/L(temperature not stated)
PSA:	89.27000
LogP:	3.71060

Synthetic route

: 541-41-3
chloroformic acid ethyl ester

: 112523-78-1
N6-(4-fluorobenzyl)pyridine-2,3,6-triamine

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
In 1,4-dioxane at 20℃; Inert atmosphere; Darkness;	82%
In 1,4-dioxane at 20℃; for 1h;	75%
In tetrahydrofuran Ambient temperature; Yield given;

: 452-58-4
2,3-Diaminopyridine

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 41.8 percent / propan-2-ol / 71 h / Heating 2: 52.8 percent / MnO2 / tetrahydrofuran / 18 h / Ambient temperature 3: Na2S2O4 / tetrahydrofuran; H2O / Ambient temperature 4: tetrahydrofuran / Ambient temperature View Scheme

: 76902-24-4
spiropyridine>

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 52.8 percent / MnO2 / tetrahydrofuran / 18 h / Ambient temperature 2: Na2S2O4 / tetrahydrofuran; H2O / Ambient temperature 3: tetrahydrofuran / Ambient temperature View Scheme

: 161263-86-1
5'-<(4-fluorobenzyl)amino>spiropyridine>

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Na2S2O4 / tetrahydrofuran; H2O / Ambient temperature 2: tetrahydrofuran / Ambient temperature View Scheme

: 16013-85-7
2,6-dicholoro-3-nitropyridine

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: ammonia / methanol / 20 °C / Inert atmosphere 2: triethylamine / isopropyl alcohol / 3 h / Reflux; Inert atmosphere 3: hydrogenchloride; tin(II) chloride dihdyrate / water / 3 h / 70 °C / Inert atmosphere 4: 1,4-dioxane / 20 °C / Inert atmosphere; Darkness View Scheme

: 27048-04-0
2-amino-6-chloro-3-nitropyridine

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: triethylamine / isopropyl alcohol / 3 h / Reflux; Inert atmosphere 2: hydrogenchloride; tin(II) chloride dihdyrate / water / 3 h / 70 °C / Inert atmosphere 3: 1,4-dioxane / 20 °C / Inert atmosphere; Darkness View Scheme
Multi-step reaction with 3 steps 1: triethylamine / isopropyl alcohol / 0.5 h / 5 °C 2: palladium on activated charcoal; hydrogen / methanol / 5 h / 20 °C / 1551.49 Torr 3: 1,4-dioxane / 1 h / 20 °C View Scheme

: 33400-49-6
2-amino-3-nitro-6-(p-fluoro-benzylamino)-pyridine

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogenchloride; tin(II) chloride dihdyrate / water / 3 h / 70 °C / Inert atmosphere 2: 1,4-dioxane / 20 °C / Inert atmosphere; Darkness View Scheme
Multi-step reaction with 2 steps 1: palladium on activated charcoal; hydrogen / methanol / 5 h / 20 °C / 1551.49 Torr 2: 1,4-dioxane / 1 h / 20 °C View Scheme

: 140-75-0
para-fluorobenzylamine

: 56995-20-1
Flupirtine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: triethylamine / isopropyl alcohol / 0.5 h / 5 °C 2: palladium on activated charcoal; hydrogen / methanol / 5 h / 20 °C / 1551.49 Torr 3: 1,4-dioxane / 1 h / 20 °C View Scheme

: 56995-20-1
Flupirtine

: 110-16-7
maleic acid

: flupirtine maleate

Conditions

Conditions	Yield
In Isopropyl acetate; dimethyl sulfoxide at 55℃; for 1h; Temperature; Solvent; Inert atmosphere;	96%

: 56995-20-1
Flupirtine

: 5-(4-fluorobenzylamino)-1,3-dihydro-2H-imidazo[4,5-b]pyridine-2-one

Conditions

Conditions	Yield
at 200℃; for 0.5h;	88%

Raw Materials

76902-24-4

541-41-3

452-58-4

112523-78-1

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Specification

The Flupirtine with CAS registry number of 56995-20-1 is also known as Flupirtinum. The IUPAC name is Ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate. Its classification codes are Analgesics; Central Nervous System Agents; Peripheral Nervous System Agents; Sensory System Agents. In addition, the formula is C₁₅H₁₇FN₄O₂ and the molecular weight is 304.32.

Physical properties about Flupirtine are: (1)ACD/LogP: 1.46 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 5.88; (6)ACD/BCF (pH 7.4): 7.5; (7)ACD/KOC (pH 5.5): 115.33; (8)ACD/KOC (pH 7.4): 147.07; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 48.91Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 83.32 cm³; (15)Molar Volume: 225.2 cm³; (16)Polarizability: 33.03×10^-24cm³; (17)Surface Tension: 60.6 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 216.8 °C ; (20)Enthalpy of Vaporization: 69.12 kJ/mol ; (21)Boiling Point: 434.9 °C at 760 mmHg ; (22)Vapour Pressure: 9.1E-08 mmHg at 25 °C.

Preparation of Flupirtine: it is prepared by reaction of 2-amino-3-nitro-6-chloro pyridine with p-fluorobenzyl amine. Then restore the resulting product, which is acylated by ethyl chloride. Finally, react with maleate in isopropyl alcohol to obtain the product.

Flupirtine is prepared by reaction of 2-amino-3-nitro-6-chloro pyridine with p-fluorobenzyl amine.

Uses of Flupirtine: it is used as short-term treatment for surgery, trauma, burns and pain caused by toothache. What's more, it can act on the central nervous system without inhibition of respiration or cough.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N
2. InChI: InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
3. InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N