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Dabigatran etexilate

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Name

Dabigatran etexilate

EINECS 606-722-8
CAS No. 211915-06-9 Density 1.24 g/cm3
PSA 154.03000 LogP 6.37590
Solubility N/A Melting Point 128-129°
Formula C34H41N7O5 Boiling Point 827.9 °C at 760 mmHg
Molecular Weight 627.743 Flash Point 454.5 °C
Transport Information N/A Appearance white powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 211915-06-9 (Dabigatran etexilate) Hazard Symbols N/A
Synonyms

Ethyl 3-(((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate;

Article Data 53

Dabigatran etexilate Synthetic route

6092-54-2

n-hexyl chloroformate

3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)-propionic acid ethyl ester dihydrochloride

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Stage #1: 3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)-propionic acid ethyl ester dihydrochloride With potassium carbonate In tetrahydrofuran; water at 20℃; for 0.333333h;
Stage #2: n-hexyl chloroformate In tetrahydrofuran; water at 20℃; for 5h;
63.3%
With potassium carbonate In tetrahydrofuran; water
6092-54-2

n-hexyl chloroformate

1-methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazole-5-ylcarboxylic acid N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide hydrochloride salt

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Stage #1: 3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-ylamino)propionic acid ethyl ester hydrochloride With potassium carbonate In tetrahydrofuran at 20℃; for 0.25h;
Stage #2: n-hexyl chloroformate In tetrahydrofuran at 20℃; for 1h; Further stages.;
51%
With potassium carbonate In tetrahydrofuran; water at 20℃; for 2h;
82357-48-0

4-methylamino-3-nitro-benzoic acid chloride

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: Et3N / tetrahydrofuran / 20 °C
2.1: 65 percent / H2 / 10percent Pd/C / methanol / 20 °C
3.1: CDI / tetrahydrofuran / 50 °C
3.2: tetrahydrofuran / 24 h / Heating
4.1: glacial acetic acid / 1 h / Heating
5.1: HCl / ethanol / 0 °C
5.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C
6.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C
6.2: 51 percent / tetrahydrofuran / 1 h / 20 °C
View Scheme
41263-74-5

4-(methylamino)-3-nitrobenzoic acid

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: SOCl2 / dimethylformamide / 0.5 h / Heating
2.1: Et3N / tetrahydrofuran / 20 °C
3.1: 65 percent / H2 / 10percent Pd/C / methanol / 20 °C
4.1: CDI / tetrahydrofuran / 50 °C
4.2: tetrahydrofuran / 24 h / Heating
5.1: glacial acetic acid / 1 h / Heating
6.1: HCl / ethanol / 0 °C
6.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C
7.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C
7.2: 51 percent / tetrahydrofuran / 1 h / 20 °C
View Scheme
212322-56-0

ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: CDI / tetrahydrofuran / 50 °C
1.2: tetrahydrofuran / 24 h / Heating
2.1: glacial acetic acid / 1 h / Heating
3.1: HCl / ethanol / 0 °C
3.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C
4.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C
4.2: 51 percent / tetrahydrofuran / 1 h / 20 °C
View Scheme
429659-01-8

ethyl 3-{[{1-(methylamino)-2-nitrophen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: 65 percent / H2 / 10percent Pd/C / methanol / 20 °C
2.1: CDI / tetrahydrofuran / 50 °C
2.2: tetrahydrofuran / 24 h / Heating
3.1: glacial acetic acid / 1 h / Heating
4.1: HCl / ethanol / 0 °C
4.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C
5.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C
5.2: 51 percent / tetrahydrofuran / 1 h / 20 °C
View Scheme
211915-84-3

3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: HCl / ethanol / 0 °C
1.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C
2.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C
2.2: 51 percent / tetrahydrofuran / 1 h / 20 °C
View Scheme
948551-71-1

3-({3-[2-(4-cyano-phenylamino)-acetylamino]-4-methylamino-benzoyl}-pyridin-2-yl-amino)-ethyl propanoate

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: glacial acetic acid / 1 h / Heating
2.1: HCl / ethanol / 0 °C
2.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C
3.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C
3.2: 51 percent / tetrahydrofuran / 1 h / 20 °C
View Scheme
872728-85-3

1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt

6092-54-2

n-hexyl chloroformate

211915-06-9

dabigatran etexilate

Conditions
ConditionsYield
Alkaline conditions;
Stage #1: 1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt With potassium carbonate In water; acetonitrile at 27℃; for 0.5h;
Stage #2: n-hexyl chloroformate In water; acetonitrile at 12 - 20℃; for 2h;
16.4 g
75-75-2

methanesulfonic acid

211915-06-9

dabigatran etexilate

3-[(2-{[4-(hexyloxycarbonylamino-imino-methyl)-phenylamino]-methyl}-1-methyl-1H-benzimidazol-5-carbonyl)-pyridine-2-yl-amino]propionic acid ethyl ester methane sulphonate hemihydrate

Conditions
ConditionsYield
With water In ethanol; ethyl acetate at 35 - 40℃; for 1h;99%

Dabigatran etexilate Chemical Properties

Molecular Structure of Dabigatran etexilate (CAS NO.211915-06-9):

IUPAC Name: ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate 
Empirical Formula: C34H41N7O5
Molecular Weight: 627.7332
H bond acceptors: 12
H bond donors: 3
Freely Rotating Bonds: 18
Polar Surface Area: 122.46 Å2
Index of Refraction: 1.614
Molar Refractivity: 175.87 cm3
Molar Volume: 504 cm3
Surface Tension: 49.2 dyne/cm
Density: 1.24 g/cm3
Flash Point: 454.5 °C
Enthalpy of Vaporization: 120.31 kJ/mol
Boiling Point: 827.9 °C at 760 mmHg
Vapour Pressure: 1.49E-27 mmHg at 25°C
Smiles
c1(ccc(NCc2n(c3c(n2)cc(cc3)C(=O)N(c2ncccc2)CCC(=O)OCC)C)cc1)\C(N)=N/C(=O)OCCCCCC

Dabigatran etexilate Specification

  Dabigatran etexilate , with CAS number of 211915-06-9, can be called Ethyl 3-(((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate ; Pradax ; beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester .

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