Name: 5-Methoxyindole
SKU: 1006-94-6

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Basic Information

Molecular Structure:
CAS No.:	1006-94-6
Name:	5-Methoxyindole

Formula:	C₉H₉NO
Molecular Weight:	147.177
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);
EINECS:	213-745-3
Density:	1.169 g/cm³
Melting Point:	52-55 °C(lit.)
Boiling Point:	311.9 °C at 760 mmHg
Flash Point:	109.2 °C
Solubility:	insoluble in water
Appearance:	white to light brownish crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-24/25-37/39
Transport Information:	50kgs
PSA:	25.02000
LogP:	2.17650

Synthetic route

: 139717-71-8
5-methoxy-N-(4-toluenesulfonyl)-1H-indole

: 1006-94-6
5-methoxylindole

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: 5-methoxy-2-nitro-β-dimethylaminostyrene

: 1006-94-6
5-methoxylindole

Conditions

Conditions	Yield
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

Conditions	Yield
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

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

Raw Materials

Downstream Products

73-31-4

608-07-1

712-09-4

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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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Specification