CAS No.131707-24-9,Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	131707-24-9
Name:	Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Article Data:	9

Formula:	C₁₉H₁₈BrNO₃S
Molecular Weight:	420.327
Synonyms:	1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole;SI 5;SI 5 (pharmaceutical);
EINECS:	629-769-6
Density:	1.44 g/cm³
Boiling Point:	570.6 °C at 760 mmHg
Flash Point:	298.9 °C
PSA:	76.76000
LogP:	5.11540

Synthetic route

: 110543-98-1
5-acetoxy-6-bromo-2-bromomethyl-1-methylindole-3-carboxylic acid ethyl ester

: 108-98-5
thiophenol

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium hydroxide In methanol for 3h; Ambient temperature;	96.4%
Stage #1: thiophenol With sodium hydroxide In methanol for 2h; Stage #2: 5-acetoxy-6-bromo-2-bromomethyl-1-methylindole-3-carboxylic acid ethyl ester In methanol for 3h;	90.8%
Stage #1: 5-acetoxy-6-bromo-2-bromomethyl-1-methylindole-3-carboxylic acid ethyl ester; thiophenol With sodium hydroxide In methanol at 15 - 20℃; for 1h; Stage #2: With acetic acid In methanol; acetone for 1h; Reflux;	88.6%

: C14H13Br2NO4

: 108-98-5
thiophenol

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium hydroxide In methanol at 20℃; for 25h;	80.2%

: 131707-25-0
arbidol

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With 1H-imidazole In xylene Heating;	55%

: 40945-79-7
1,2-dimethyl-5-acetoxy-1H-indole-3-carboxylic acid ethyl ester

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 87 percent / Br2 / CCl4 / 2 h / Heating 2: 96.4 percent / KOH / methanol / 3 h / Ambient temperature View Scheme
Multi-step reaction with 2 steps 1.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux 2.1: sodium hydroxide / methanol / 2 h 2.2: 3 h View Scheme
Multi-step reaction with 2 steps 1.1: bromine / tetrachloromethane / 16 h / Reflux; Inert atmosphere 2.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere 2.2: 3 h / Cooling with ice; Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1.1: bromine / tetrachloromethane / 16 h / Inert atmosphere; Reflux 2.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere 2.2: 3 h / Inert atmosphere; Cooling with ice View Scheme
Multi-step reaction with 2 steps 1.1: [RhCl2(p-cymene)]2; N-Bromosuccinimide / water; N,N-dimethyl acetamide / 24 h / 90 °C / Inert atmosphere 2.1: potassium hydroxide; methanol / 0.25 h / 20 °C 2.2: 4 h / 20 °C View Scheme

: C14H17NO4

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C 2.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C 3.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux 4.1: sodium hydroxide / methanol / 2 h 4.2: 3 h View Scheme

: 20862-91-3
ethyl 5-acetyloxy-2-methyl-1H-indole-3-carboxylate

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C 2.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux 3.1: sodium hydroxide / methanol / 2 h 3.2: 3 h View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Cooling with ice; Inert atmosphere 2.1: bromine / tetrachloromethane / 16 h / Reflux; Inert atmosphere 3.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere 3.2: 3 h / Cooling with ice; Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Inert atmosphere; Cooling with ice 2.1: bromine / tetrachloromethane / 16 h / Inert atmosphere; Reflux 3.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere 3.2: 3 h / Inert atmosphere; Cooling with ice View Scheme

: 100-02-7
4-nitro-phenol

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: pyridine / acetone / 4 h / 20 °C / Reflux 2.1: iron; ammonium chloride / ethanol; water / 2 h / Reflux 3.1: indium(III) bromide / dichloromethane / 3 h / Reflux 4.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C 5.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C 6.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux 7.1: sodium hydroxide / methanol / 2 h 7.2: 3 h View Scheme

Yield

Multi-step reaction with 7 steps
1.1: pyridine / acetone / 4 h / 20 °C / Reflux
2.1: iron; ammonium chloride / ethanol; water / 2 h / Reflux
3.1: indium(III) bromide / dichloromethane / 3 h / Reflux
4.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C
5.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C
6.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
7.1: sodium hydroxide / methanol / 2 h
7.2: 3 h
View Scheme

: 830-03-5
4-nitrophenol acetate

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: iron; ammonium chloride / ethanol; water / 2 h / Reflux 2.1: indium(III) bromide / dichloromethane / 3 h / Reflux 3.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C 4.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C 5.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux 6.1: sodium hydroxide / methanol / 2 h 6.2: 3 h View Scheme

Yield

Multi-step reaction with 6 steps
1.1: iron; ammonium chloride / ethanol; water / 2 h / Reflux
2.1: indium(III) bromide / dichloromethane / 3 h / Reflux
3.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C
4.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C
5.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux
6.1: sodium hydroxide / methanol / 2 h
6.2: 3 h
View Scheme

: 13871-68-6
p-aminophenyl acetate

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: indium(III) bromide / dichloromethane / 3 h / Reflux 2.1: potassium carbonate; palladium diacetate; copper diacetate / N,N-dimethyl-formamide / 3 h / 80 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 100 °C 4.1: dibenzoyl peroxide; bromine / chloroform / 3 h / Reflux 5.1: sodium hydroxide / methanol / 2 h 5.2: 3 h View Scheme

: 7598-91-6
ethyl 5-hydroxy-2-methylindole-3-carboxylate

: 131707-24-9
6-bromo-5-hydroxy-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: pyridine / 1 h / Inert atmosphere; Reflux 2.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Cooling with ice; Inert atmosphere 3.1: bromine / tetrachloromethane / 16 h / Reflux; Inert atmosphere 4.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere 4.2: 3 h / Cooling with ice; Inert atmosphere View Scheme
Multi-step reaction with 4 steps 1.1: pyridine / 1 h / Inert atmosphere; Reflux 2.1: sodium hydride / N,N-dimethyl-formamide / 1.5 h / Inert atmosphere; Cooling with ice 3.1: bromine / tetrachloromethane / 16 h / Inert atmosphere; Reflux 4.1: potassium hydroxide / methanol / 0.25 h / 20 °C / Inert atmosphere 4.2: 3 h / Inert atmosphere; Cooling with ice View Scheme

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Chemistry

IUPAC Name: ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Synonyms of 1H-Indole-3-carboxylicacid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester (CAS NO.131707-24-9): 1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole ; SI 5 ; SI 5 (pharmaceutical) ; SI-5
CAS NO: 131707-24-9
Molecular Formula of 1H-Indole-3-carboxylicacid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester (CAS NO.131707-24-9): C₁₉H₁₈BrNO₃S
Molecular Weight: 420.3201
Molecular Structure:

H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 7
Polar Surface Area: 65.76 Å²
Index of Refraction: 1.64
Molar Refractivity: 104.5 cm³
Molar Volume: 290 cm³
Surface Tension: 48.6 dyne/cm
Density of 1H-Indole-3-carboxylicacid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester (CAS NO.131707-24-9): 1.44 g/cm³
Flash Point: 298.9 °C
Enthalpy of Vaporization: 88.75 kJ/mol
Boiling Point: 570.6 °C at 760 mmHg
Vapour Pressure: 1.28E-13 mmHg at 25°C