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5-Methoxyindole
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Name

5-Methoxyindole

 EINECS 213-745-3
CAS No. 1006-94-6 Density 1.169 g/cm3
PSA 25.02000 LogP 2.17650
Solubility insoluble in water Melting Point 52-55 °C(lit.)
Formula C9H9NO Boiling Point 311.9 °C at 760 mmHg
Molecular Weight 147.177 Flash Point 109.2 °C
Transport Information 50kgs Appearance white to light brownish crystalline powder
Safety 26-36-24/25-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1006-94-6 (5-Methoxyindole) Hazard Symbols IrritantXi
Synonyms

Indole, 5-methoxy-;1H-Indole,5-methoxy-;1/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H;Methoxy-5 indole [French];Femedol;5-methoxy indole;5-methyloxyl indole;5-Methoxylindole;5-methoxy-indole;5-Methyoxy Indole;5-Methoxyindole 98%;Methoxy-5 indole [French];1H-Indole, 5-methoxy-;Methoxy-5 indole;5-Methoxy-1H-indole;Indol-5-yl methyl ether;1H-Indole, 5-methoxy- (9CI);

Article Data 121

5-Methoxyindole Synthetic route

139717-71-8

5-methoxy-N-(4-toluenesulfonyl)-1H-indole

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl acetamide at 60℃; for 5h; Inert atmosphere;90%
With formic acid; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 24h; Inert atmosphere; Sealed tube; Irradiation;85%
With caesium carbonate In tetrahydrofuran; methanol at 64℃; for 2.5h;
With cetyltrimethylammonim bromide; potassium hydroxide In tetrahydrofuran; water for 120h; Reflux; Green chemistry;
10601-19-1

5-methoxyindole-3-carboxaldehyde

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With palladium diacetate; potassium carbonate In ethyl acetate at 150℃; under 12929 Torr; for 0.833333h; Microwave irradiation; Molecular sieve;90%
With perchloric acid adsorbed on silica gel; anthranilic acid amide In acetonitrile at 80℃; for 6h;74%
10242-01-0

5-Methoxyindole-3-carboxylic acid

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With potassium carbonate In ethanol at 140℃; Schlenk technique;99%
32989-62-1

4-methoxy-trans-2-[β-(dimethylamino)vinyl]-nitrobenzene

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In benzene at 25℃; under 2280 Torr; for 27h;68%
palladium In benzene
845619-77-4

1-(5-methoxy-1H-indol-1-yl)-2,2-dimethylpropan-1-one

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With water; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran for 18h; Reflux;99%
With lithium diisopropyl amide In tetrahydrofuran; hexane at 40 - 45℃; for 2h;92%
126759-31-7

2-vinyl-4-methoxynitrobenzene

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With carbon monoxide; triphenylphosphine; palladium diacetate In acetonitrile under 3040 Torr; for 19h; Heating;63%
Multi-step reaction with 2 steps
1: 50 percent / O2 (1 atm) / Na2PdCl4 / methanol / 24 h / Ambient temperature
2: 63 percent / Fe, acetic acid, 10percent HCl / ethanol / Temp. 70 - 75 deg C, 1 h. Temp. 85 deg C, 2 h
View Scheme
Multi-step reaction with 2 steps
1: 85 percent / oxygen / palladium(II) chloride, copper(I) chloride / 1,2-dimethoxy-ethane / 24 h / 50 - 60 °C
2: 1.) H2, 2.) aq. HCl / 10percent rhodium-carbon / 1.) ethanol, room temperature, 1 atmosphere, 3 h, 2.) room temperature, 3 h
View Scheme
20357-24-8

5-methoxy-2-nitro-benzaldehyde

86302-43-4

(tert-Butoxycarbonylmethylene)triphenylphosphorane

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With triphenylphosphine In diphenylether at 260℃; for 1h;51%

5-methoxy-2-nitro-β-dimethylaminostyrene

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With hydrogen In N,N-dimethyl-formamide at 330 - 340℃; under 15001.5 Torr; for 10h; Pressure; Temperature;
89302-15-8

2-(5-methoxy-2-nitrophenyl)acetonitrile

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With hydrogen In methanol at 20℃; under 760.051 Torr; for 12h;88%
With hydrogen; acetic acid; 10% palladium on active carbon In ethanol under 2280 Torr; for 2h; Ambient temperature;83%
With hydrogen at 20℃; under 760.051 Torr; for 24h; Schlenk technique;68%
10075-50-0

5-bromo-1H-indole

124-41-4

sodium methylate

1006-94-6

5-methoxylindole

Conditions
ConditionsYield
With copper(l) iodide In N,N-dimethyl-formamide for 6h; Reflux;98%

5-Methoxyindole Specification

The 5-Methoxyindole, with the CAS registry number 1006-94-6, is also known as 1H-Indole, 5-methoxy- (9CI). It belongs to the product categories of Blocks; Indoles Oxindoles; Heterocycles; Indoles and Derivatives; Indole Derivative; Pyrroles & Indoles; Indoline & Oxindole; Indole; Indoles; Heterocyclic Compounds; Indole Series; Indole Derivatives; Simple Indoles; Chiral Compound; Pyrroles & Indoles; Building Blocks; Heterocyclic Building Blocks. Its EINECS registry number is 213-745-3. This chemical's molecular formula is C9H9NO and molecular weight is 147.17. Its IUPAC name is called 5-methoxy-1H-indole. What's more, this chemical's classification code is Drug / Therapeutic Agent. 5-Methoxyindole is used as intermediate of pharmaceuticals.

Physical properties of 5-Methoxyindole: (1)ACD/LogP: 2.06; (2)ACD/LogD (pH 5.5): 2.06; (3)ACD/LogD (pH 7.4): 2.06; (4)ACD/BCF (pH 5.5): 21.57; (5)ACD/BCF (pH 7.4): 21.57; (6)ACD/KOC (pH 5.5): 313.65; (7)ACD/KOC (pH 7.4): 313.65; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.637; (12)Molar Refractivity: 45.2 cm3; (13)Molar Volume: 125.8 cm3; (14)Surface Tension: 45.7 dyne/cm; (15)Density: 1.169 g/cm3; (16)Flash Point: 109.2 °C; (17)Enthalpy of Vaporization: 53.08 kJ/mol; (18)Boiling Point: 311.9 °C at 760 mmHg; (19)Vapour Pressure: 0.00101 mmHg at 25°C.

Preparation of 5-Methoxyindole: this chemical can be prepared by 5-methoxy-indole-2-carboxylic acid. This reaction will need reagents quinoline and copper oxide-chromium oxide. The reaction temperature is 200 - 210 °C.

5-Methoxyindole can be prepared by 5-methoxy-indole-2-carboxylic acid

Uses of 5-Methoxyindole: it can be used to produce (5-methoxy-indol-3-yl)-oxoacetyl chloride. This reaction will need reagent diethyl ether.

5-Methoxyindole can be used to produce (5-methoxy-indol-3-yl)-oxoacetyl chloride

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC2=C(C=C1)NC=C2
(2)InChI: InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
(3)InChIKey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 370mg/kg (370mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 9, Pg. 453, 1974.

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