[ CAS No. 40876-94-6 ] {[proInfo.proName]}

Name: 40876-94-6|1-Ethyl-2-methyl-1H-indole|97%
Brand: Ambeed
SKU: A155848
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Quality Control of [ 40876-94-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 40876-94-6 ]

Product Details of [ 40876-94-6 ]

CAS No. :	40876-94-6	MDL No. :	MFCD01632168
Formula :	C₁₁H₁₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMOWAIVXKJWQBJ-UHFFFAOYSA-N
M.W :	159.23	Pubchem ID :	170432
Synonyms :

Calculated chemistry of [ 40876-94-6 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.97
TPSA :	4.93 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0832 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.204 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0378 mg/ml ; 0.000237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Safety of [ 40876-94-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 40876-94-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 40876-94-6 ]
Downstream synthetic route of [ 40876-94-6 ]

[ 40876-94-6 ] Synthesis Path-Upstream 1~11

1
[ 40876-94-6 ]
[ 1864-92-2 ]
[ 5657-51-2 ]

Reference： [1] Patent: US4675407, 1987, A,

2
[ 95-20-5 ]
[ 75-03-6 ]
[ 40876-94-6 ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium hydroxide In dimethyl sulfoxide at 20℃; for 12 h;	Example 1Synthesis of JWH4511 -Ethyl-2-methylindole[0150] To a mixture of 0.20 g (1.52 mmol) of 2-methylindole, 0.38 g (6.89 mmol) of KOH in DMSO (6 mL) was added 0.24 mL (3.04 mmol) of iodoethane. The mixture was stirred at room temperature for 12 hours, quenched by the addition of 15 mL of H₂0, and extracted with ethyl acetate (2 X 15 mL). The combined organic extracts were washed with water (10 mL), brine (20 mL), dried (MgS0₄), filtered and concentrated in vacuo. The crude product was purified by column chromatography (ether/ petroleum ether 0.5:9.5) to give 0.20g (83 percent) of the desired product as a red oil.

Reference： [1] Patent: WO2012/24670, 2012, A2, . Location in patent: Page/Page column 43
[2] Synthesis, 1981, # 5, p. 389 - 390
[3] Organic Letters, 2017, vol. 19, # 17, p. 4680 - 4683

3
[ 95-20-5 ]
[ 74-96-4 ]
[ 40876-94-6 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 1, p. 280 - 284
[2] Chemical Communications, 2012, vol. 48, # 47, p. 5928 - 5930

4
[ 55469-30-2 ]
[ 40876-94-6 ]

Reference： [1] Tetrahedron Letters, 2010, vol. 51, # 29, p. 3807 - 3810

5
[ 31399-19-6 ]
[ 40876-94-6 ]
[ 65673-85-0 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 561 - 564

6
[ 57-55-6 ]
[ 103-69-5 ]
[ 40876-94-6 ]
[ 65673-85-0 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1995, # 4, p. 823 - 830

7
[ 103-69-5 ]
[ 75-56-9 ]
[ 40876-94-6 ]
[ 65673-85-0 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1995, # 4, p. 823 - 830

8
[ 103-69-5 ]
[ 40876-94-6 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 561 - 564

9
[ 95-20-5 ]
[ 64-67-5 ]
[ 40876-94-6 ]

Reference： [1] Patent: US2460745, 1944, ,

10
[ 31399-19-6 ]
[ 103-69-5 ]
[ 40876-94-6 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1946, vol. 65, p. 897,902

11
[ 7647-01-0 ]
[ 31399-19-6 ]
[ 103-69-5 ]
[ 40876-94-6 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1946, vol. 65, p. 897,902

[ 40876-94-6 ] Synthesis Path-Downstream 1~12

1
[ 40876-94-6 ]
[ 5370-28-5 ]
[ 93024-56-7 ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate

Reference： [1]Current Patent Assignee: PFIZER INC - GB869775, 1959, A

2
[ 95-20-5 ]
[ 75-03-6 ]
[ 40876-94-6 ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium hydroxide In dimethyl sulfoxide at 20℃; for 12h;	1 Example 1Synthesis of JWH4511 -Ethyl-2-methylindole[0150] To a mixture of 0.20 g (1.52 mmol) of 2-methylindole, 0.38 g (6.89 mmol) of KOH in DMSO (6 mL) was added 0.24 mL (3.04 mmol) of iodoethane. The mixture was stirred at room temperature for 12 hours, quenched by the addition of 15 mL of H20, and extracted with ethyl acetate (2 X 15 mL). The combined organic extracts were washed with water (10 mL), brine (20 mL), dried (MgS04), filtered and concentrated in vacuo. The crude product was purified by column chromatography (ether/ petroleum ether 0.5:9.5) to give 0.20g (83 %) of the desired product as a red oil.
65%	With thallium (I) ethoxide In benzene Heating;
	With potassium hydroxide In dimethyl sulfoxide at 20℃;

Stage #1: 2-methyl-1H-indole With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 0.5h; Stage #2: ethyl iodide In N,N-dimethyl-formamide; mineral oil at 0 - 20℃;

Reference： [1]Current Patent Assignee: UNIVERSITY OF WASHINGTON - WO2012/24670, 2012, A2 Location in patent: Page/Page column 43
[2]Shafiee, A.; Sattari, S. [Synthesis, 1981, # 5, p. 389 - 390]
[3]Wang, Zechao; Yin, Zhiping; Wu, Xiao-Feng [Organic Letters, 2017, vol. 19, # 17, p. 4680 - 4683]
[4]Zhang, Jun; Torabi Kohlbouni, Saeedeh; Borhan, Babak [Organic Letters, 2019, vol. 21, # 1, p. 14 - 17]

3
[ 40876-94-6 ]
5-propyl-2,3-pyridinedicarboxylic anhydride [ No CAS ]
[ 1864-92-2 ]
[ 5657-51-2 ]

Yield	Reaction Conditions	Operation in experiment
	With acetic anhydride;Zinc chloride; In acetic acid; ethyl acetate; toluene;	EXAMPLE 2 1.9 g of 5-propyl-2,3-pyridinedicarboxylic anhydride, 0.4 g of zinc chloride, 15 ml of glacial acetic acid and 1.8 g of N-ethyl-2-methylindole are stirred for 5 hours at room temperature. Then 5 ml of acetic anhydride and 2 g of 3-(N,N-diethylamino)phenetol are added, after which the reaction mixture is heated to 55-60 C. and stirred for 2 hours at this temperature. The reaction mixture is adjusted to pH 6-7 with aqueous sodium hydroxide solution and extracted with toluene, whereupon two phases form and are then separated. The organic phase is washed with water, dried over sodium sulfate and chromatographed through a column of silica gel which is eluted with a 4:1 mixture of toluene/ethyl acetate. Yield: 3.2 g of the 4-azaphthalide of formula STR22 with a melting point of 171-172 C. This colour former develops a strong blue colour on phenolic resin.

Reference： [1]Patent: US4675407,1987,A

4
[ 40876-94-6 ]
[ 66727-64-8 ]
[ 824-79-3 ]
3-[(1-ethyl-2-methyl-1H-indol-3-yl)(4-methylphenylsulfonyl)methyl]-1-ethyl-2-methyl-1H-indole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		7.A EXAMPLE 7 A. Following a procedure similar to that described in Example 4A but employing 6.5 g. of 85.9% sodium p-toluenesulfinate, 4.6 g. of 1-ethyl-2-methyl-1H-indole-3-carboxaldehyde and 3.8 g. of 1-ethyl-2-methyl-1H-indole there was obtained 4.5 g. of 3-[(1-ethyl-2-methyl-1H-indol-3-yl)(4-methylphenylsulfonyl)methyl]-1-ethyl-2-methyl-1H-indole, m.p. 146°-152° C.

Reference： [1]Current Patent Assignee: H D ACQUISITION - US4398030, 1983, A

5
[ 40876-94-6 ]
potassium ferrocyanide [ No CAS ]
[ 917207-79-5 ]

Yield	Reaction Conditions	Operation in experiment
74%	With oxygen; copper diacetate; palladium diacetate In dimethyl sulfoxide at 130℃; for 7h;

Reference： [1]Location in patent: scheme or table Yan, Guobing; Kuang, Chunxiang; Zhang, Yan; Wang, Jianbo [Organic Letters, 2010, vol. 12, # 5, p. 1052 - 1055]

6
[ 40876-94-6 ]
[ 110-18-9 ]
[ 66727-64-8 ]

Yield	Reaction Conditions	Operation in experiment
89%	With potassium carbonate; copper dichloride In acetonitrile for 3h; Reflux;

Reference： [1]Zhang, Lei; Peng, Chen; Zhao, Dan; Wang, Yue; Fu, Hai-Jian; Shen, Qi; Li, Jian-Xin [Chemical Communications, 2012, vol. 48, # 47, p. 5928 - 5930]

7
[ 40876-94-6 ]
[ 140-29-4 ]
[ 917207-79-5 ]

Yield	Reaction Conditions	Operation in experiment
65%	With copper(l) iodide In N,N-dimethyl-formamide at 100℃; for 34h;	3.1 4.2 General procedure for the synthesis of 3 General procedure: A mixture of CuI (0.6 mmol), indoles (0.5 mmol) and benzyl cyanide (0.6 mmol) in DMF (3.0 mL) was stirred under air at 100 °C for 34 h and then cooled to room temperature. After the reaction mixture was quenched with 10 mL of water, it was extracted with DCM (3×10 mL). The combined organic layers were washed with the saturated aqueous solution of sodium chloride and dried over MgSO4. The solution was concentrated under reduced pressure and purified by column chromatography to afford 3-cyanoindoles.

Reference： [1]Zhang, Lianpeng; Wen, Qiaodong; Jin, Jisong; Wang, Chen; Lu, Ping; Wang, Yanguang [Tetrahedron, 2013, vol. 69, # 21, p. 4236 - 4240]

8
[ 40876-94-6 ]
[ 33513-42-7 ]
[ 917207-79-5 ]

Yield	Reaction Conditions	Operation in experiment
30%	With tert.-butylhydroperoxide; copper(l) iodide; acetic acid at 130℃; for 48h;

Reference： [1]Zhang, Lianpeng; Lu, Ping; Wang, Yanguang [Organic and Biomolecular Chemistry, 2015, vol. 13, # 30, p. 8322 - 8329]

9
[ 40876-94-6 ]
[ 298-12-4 ]
[ 66727-64-8 ]

Yield	Reaction Conditions	Operation in experiment
70%	With iron(III) chloride; copper diacetate; sodium acetate; nickel(II) acetate tetrahydrate; silver carbonate In dimethyl sulfoxide at 130℃; for 15h; Sealed tube;

Reference： [1]Yin, Zhiping; Wang, Zechao; Wu, Xiao-Feng [Organic and Biomolecular Chemistry, 2018, vol. 16, # 20, p. 3707 - 3710]

10
[ 40876-94-6 ]
[ 24415-66-5 ]
7-(1-ethyl-2-methyl-1H-indol-3-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With 1,1,1,3',3',3'-hexafluoro-propanol; bis(trifluoromethanesulfonyl)amide; at 100℃; for 6h;Microwave irradiation; Sealed tube;	Adding 85 mg (about 0.5 mmol) to a 10 mL microwave reaction tube.<strong>[24415-66-5]7-Chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine</strong> and 240 mg (about 1.5 mmol) of 1-ethyl-2-methyl-1H-indole,14 mg (about 10 mol%) of the catalyst bistrifluoromethylsulfonimide and 1 mL of the solvent HFIP, and then the microwave reaction tube was sealed.Then, the reactant in the microwave reaction tube was stirred at 100 C for 6 hours, and the solvent was distilled off under reduced pressure.And purified by column chromatography using DCM / MeOH as eluent to give about 107 mg of pure product e6, which was a purple solid with a yield of 73%;

Reference： [1]Advanced Synthesis and Catalysis,2019,vol. 361,p. 59 - 66
[2]Patent: CN109180684,2019,A .Location in patent: Paragraph 0043; 0044; 0045; 0046

11
[ 40876-94-6 ]
[ 135205-66-2 ]
[ 917207-79-5 ]

Yield	Reaction Conditions	Operation in experiment
84%	With gallium(III) trichloride In acetonitrile at 120℃; for 4h; Schlenk technique; Inert atmosphere; regioselective reaction;

Reference： [1]Wang, Xue; Makha, Mohamed; Chen, Shu-Wei; Zheng, Huaiji; Li, Yuehui [Journal of Organic Chemistry, 2019, vol. 84, # 10, p. 6199 - 6206]

12
[ 40876-94-6 ]
[ 275818-95-6 ]
3-((difluoromethyl)thio)-1-ethyl-2-methyl-1H-indole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With bis(trichloromethyl) carbonate; In acetonitrile;Schlenk technique; Inert atmosphere;	General procedure: A 10 mL Schlenk tube equipped with a magnetic stirring barwas charged with RSO2Na (0.4 mmol) and the appropriateindole or N-methylpyrrole (0.2 mmol). The tube was then evacuatedand backfilled with dry N2 (this operation was repeatedthree times), and the mixture was stirred at -78 C for theinitial time. A solution of triphosgene (0.4 mmol) in MeCN (1mL) was added slowly from a syringe, and the mixture wasstirred at -78 C for 1 h. When the reaction was complete, themixture was warmed to rt and diluted with CH2Cl2 (20 mL). Themixture was then washed with 5% aq NaHCO3 (10 mL), and thecombined organic phase was dried (Na2SO4) and concentratedunder reduced pressure. The residue was purified by columnchromatography (silica gel).

Reference： [1]Synlett,2020,vol. 31,p. 1838 - 1842

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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 40876-94-6 ] {[proInfo.proName]}

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[ 40876-94-6 ] Synthesis Path-Upstream 1~11

[ 40876-94-6 ] Synthesis Path-Downstream 1~12

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