[ CAS No. 7588-36-5 ] {[proInfo.proName]}

Name: 7588-36-5|Methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate|97%
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SKU: A214681
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Quality Control of [ 7588-36-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 7588-36-5 ]

Product Details of [ 7588-36-5 ]

CAS No. :	7588-36-5	MDL No. :	MFCD00218549
Formula :	C₁₃H₁₅NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYUNCKSXPPDNRM-UHFFFAOYSA-N
M.W :	233.26	Pubchem ID :	82067
Synonyms :

Calculated chemistry of [ 7588-36-5 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.62
TPSA :	51.32 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.364 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.279 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.012 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Safety of [ 7588-36-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 7588-36-5 ]

* 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 [ 7588-36-5 ]
Downstream synthetic route of [ 7588-36-5 ]

[ 7588-36-5 ] Synthesis Path-Upstream 1~10

1
[ 67-56-1 ]
[ 2882-15-7 ]
[ 7588-36-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	Stage #1: With bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; triethylamine In dichloromethane at 20℃; for 0.0833333 h; Stage #2: at 20℃;	General procedure: A reaction mixture containing the indoleacetic acid derivative (1 equivalent) and BOP-Cl (1 equivalent) in 3 mL/mmol of anhydrous CH2Cl2 is treated with triethylamine (2 equivalents) and aged at ambient temperature for 5 min. The mixture is combined with anhydrous methanol (0.14 mL/mmol) and then continuously stirred overnight at room temperature. Following dilution with dichloromethane (12 mL/mmol), the organic solution is washed with water (2x6 mL/mmol), dried over Na2SO4, and filtered. The organic filtrate is collected and concentrated in vacuo and the crude ester is purified by flash chromatography on silica gel (ethyl acetate/hexane gradient) to afford the title compound at first as viscous yellow oil, which stably crystallizes upon seeding and subsequent cold storage.
83%	at 20℃;	General procedure: Indomethacin (3.00 g, 8.39 mmol) was dissolved in 1 M NaOH(200 mL) and left to stir overnight. The reaction was acidified with1 M HCl and the precipitate filtered off. Filtrate was then extractedthree times with DCM (100 mL). Combined organic layer was driedover Na2SO4 and concentrated in vacuo to give crude 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (1.12 g, 5.15 mmol). Thecrude intermediate was dissolved in MeOH (50 mL) and TMSCl(1.86 mL, 14.73 mmol) was added. The reaction mixture was leftto stir at room temperature overnight. Water (50 mL) was addedto quench the reaction and extracted three times with DCM(50 mL). Organic layer was combined, dried over Na2SO4 and concentratedin vacuo. Residue obtained was purified by column chromatographyusing CHCl3:EtOAc (10:1) to give 12 as a brown solid(0.99 g, 83percent). 1H NMR (400 MHz, CDCl3) d 7.92 (s, 1H), 7.07 (d,J = 8.7 Hz, 1H), 7.01 (d, J = 2.0 Hz, 1H), 6.81–6.75 (m, 1H), 3.87 (d,J = 1.1 Hz, 3H), 3.68 (d, J = 1.0 Hz, 5H), 2.32 (s, 3H). 13C NMR(101 MHz, CDCl3) d 172.8, 154.1, 133.7, 130.2, 129.0, 111.1,110.8, 104.1, 100.4, 55.9, 51.9, 30.3, 11.7.

Reference： [1] Tetrahedron, 2012, vol. 68, # 48, p. 10049 - 10058,10
[2] Tetrahedron, 2012, vol. 68, # 48, p. 10049 - 10058
[3] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 3, p. 1202 - 1218
[4] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 15, p. 4830 - 4837
[5] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1810 - 1827

2
[ 2882-15-7 ]
[ 7588-36-5 ]

Reference： [1] Patent: US5578634, 1996, A,
[2] Patent: US5684034, 1997, A,
[3] Patent: US5811425, 1998, A,

3
[ 624-45-3 ]
[ 19501-58-7 ]
[ 7588-36-5 ]

Reference： [1] Patent: US5877202, 1999, A,
[2] Patent: US5639780, 1997, A,

4
[ 2882-15-7 ]
[ 75-36-5 ]
[ 7588-36-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 19, p. 5776 - 5780

5
[ 53258-38-1 ]
[ 7588-36-5 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 971 - 974

6
[ 53-86-1 ]
[ 7588-36-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 15, p. 4830 - 4837
[2] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 3, p. 1202 - 1218

7
[ 2833-24-1 ]
[ 7588-36-5 ]

Reference： [1] Chemistry - A European Journal, 2016, vol. 22, # 8, p. 2616 - 2619

8
[ 19501-58-7 ]
[ 7588-36-5 ]

Reference： [1] Chemistry - A European Journal, 2016, vol. 22, # 8, p. 2616 - 2619

9
[ 1076-74-0 ]
[ 96-34-4 ]
[ 7588-36-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 19, p. 2263 - 2268

10
[ 122-01-0 ]
[ 7588-36-5 ]
[ 1601-18-9 ]

Reference： [1] Chemistry - A European Journal, 2016, vol. 22, # 8, p. 2616 - 2619
[2] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 19, p. 2263 - 2268

[ 7588-36-5 ] Synthesis Path-Downstream 1~7

1
[ 122-01-0 ]
[ 7588-36-5 ]
[ 1601-18-9 ]

Reference： [1]Chemistry - A European Journal,2016,vol. 22,p. 2616 - 2619
[2]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2263 - 2268

2
[ 67-56-1 ]
[ 2882-15-7 ]
[ 7588-36-5 ]

Yield	Reaction Conditions	Operation in experiment
100%		General procedure: A reaction mixture containing the indoleacetic acid derivative (1 equivalent) and BOP-Cl (1 equivalent) in 3 mL/mmol of anhydrous CH2Cl2 is treated with triethylamine (2 equivalents) and aged at ambient temperature for 5 min. The mixture is combined with anhydrous methanol (0.14 mL/mmol) and then continuously stirred overnight at room temperature. Following dilution with dichloromethane (12 mL/mmol), the organic solution is washed with water (2x6 mL/mmol), dried over Na2SO4, and filtered. The organic filtrate is collected and concentrated in vacuo and the crude ester is purified by flash chromatography on silica gel (ethyl acetate/hexane gradient) to afford the title compound at first as viscous yellow oil, which stably crystallizes upon seeding and subsequent cold storage.
83%	With chloro-trimethyl-silane; at 20℃;	General procedure: Indomethacin (3.00 g, 8.39 mmol) was dissolved in 1 M NaOH(200 mL) and left to stir overnight. The reaction was acidified with1 M HCl and the precipitate filtered off. Filtrate was then extractedthree times with DCM (100 mL). Combined organic layer was driedover Na2SO4 and concentrated in vacuo to give crude 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (1.12 g, 5.15 mmol). Thecrude intermediate was dissolved in MeOH (50 mL) and TMSCl(1.86 mL, 14.73 mmol) was added. The reaction mixture was leftto stir at room temperature overnight. Water (50 mL) was addedto quench the reaction and extracted three times with DCM(50 mL). Organic layer was combined, dried over Na2SO4 and concentratedin vacuo. Residue obtained was purified by column chromatographyusing CHCl3:EtOAc (10:1) to give 12 as a brown solid(0.99 g, 83%). 1H NMR (400 MHz, CDCl3) d 7.92 (s, 1H), 7.07 (d,J = 8.7 Hz, 1H), 7.01 (d, J = 2.0 Hz, 1H), 6.81-6.75 (m, 1H), 3.87 (d,J = 1.1 Hz, 3H), 3.68 (d, J = 1.0 Hz, 5H), 2.32 (s, 3H). 13C NMR(101 MHz, CDCl3) d 172.8, 154.1, 133.7, 130.2, 129.0, 111.1,110.8, 104.1, 100.4, 55.9, 51.9, 30.3, 11.7.

Reference： [1]Tetrahedron,2012,vol. 68,p. 10049 - 10058,10
[2]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 1202 - 1218
[3]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 4830 - 4837
[4]Journal of Medicinal Chemistry,2007,vol. 50,p. 1810 - 1827

3
[ 19853-09-9 ]
[ 7588-36-5 ]
[ 163688-38-8 ]

Yield	Reaction Conditions	Operation in experiment
69%	With NaH	24.A Preparation of 1-([1,1'-Biphenyl]-2-ylmethyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid hydrazide. A. 1-([1,1'-Biphenyl]-2-ylmethyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid ethyl ester. Applying the procedures in Example 1 Part F, 483 mg (2 mmol) of 5-methoxy-2-methyl-1H-indole-3-acetic acid methyl ester was treated with 80 mg (2 mmol) of 60% NaH/mineral oil and 0.37 mL (2 mmol) of 2-(bromomethyl)biphenyl to give after chromatography on silica (elution with 25% EtOAc/hexane), 567 mg (69% yield) of 1-([1,1'-biphenyl]-2-ylmethyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid ethyl ester as a yellow oil. Analyses: Calc'd for C27 H27 NO3: C, 78.42; H, 6.58; N, 3.39. Found: C, 78.12; H, 6.47; N, 3.03.

Reference： [1]Current Patent Assignee: ELI LILLY & CO - US5578634, 1996, A

4
[ 2882-15-7 ]
[ 7588-36-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; In methanol; ethyl acetate;	A. 5-Methoxy-2-methyl-1H-indole-3-acetic acid methyl ester. A solution of 12.2 g (0.0557 mol) of 5-methoxy-2-methyl-1H-indole-3-acetic acid in 150 mL of MeOH and 1 mL of sulfuric acid was heated to maintain reflux for 15 hours. After cooling, the mixture was diluted with sodium bicarbonate solution and extracted with EtOAc. The EtOAc solution was washed with saturated NaCl solution and dried (Na2 SO4). The solvent was removed at reduce pressure to give 13 g of crude 5-methoxy-2-methyl-1H-indole-3-acetic acid methyl ester.
	With sulfuric acid; In methanol; ethyl acetate;	A. 5-Methoxy-2-methyl-1H-indole-3-acetic acid methyl ester. A solution of 12.2 g (0.0557 mol) of 5-methoxy-2-methyl-1H-indole-3-acetic acid in 150 of MeOH and 1 ml of sulfuric acid was heated to maintain reflux for 15 hours. After cooling, the mixture was diluted with a sodium bicarbonate solution and extracted with EtOAc. The EtOAc solution was washed with a saturated NaCl solution and dried (Na2 SO4). The solvent was removed at reduced pressure to give 13 g of crude 5-methoxy-2-methyl-1H-indole-3-acetic acid methyl ester.
	With sodium hydroxide; sulfuric acid; In methanol; dichloromethane;	Step 1 Methyl 5-methoxy-2-methylindole-3-acetate. To a solution of 5-methoxy-2-methylindole-3-acetic acid (10 g, 45.6 mmol) in 100 mL of methanol was added 10 drops of concentrated sulfuric acid. The reaction mixture was heated at reflux for 2 h then cooled to room temperature. The pH was adjusted to approximately or about 7 using 1N NaOH. The solvent was removed under reduced pressure. The yellow oily residue was dissolved in methylene Chloride and filtered through a plug of silica gel using 2% methanol/CH2 Cl2. The solvent was removed to give 10.6 g (quantitative) of the methyl ester as a yellow oil.

Reference： [1]Patent: US5578634,1996,A
[2]Patent: US5684034,1997,A
[3]Patent: US5811425,1998,A

5
[ 101990-73-2 ]
[ 7588-36-5 ]
[ 1254181-01-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 5776 - 5780

6
[ 2882-15-7 ]
[ 75-36-5 ]
[ 7588-36-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 5776 - 5780

7
[ 876-08-4 ]
[ 7588-36-5 ]
[ 1412449-39-8 ]

Yield	Reaction Conditions	Operation in experiment
42%	Stage #1: methyl (5-methoxy-2-methyl-1H-indol-3-yl)acetate With sodium t-butanolate In tetrahydrofuran at 0 - 5℃; for 0.416667h; Stage #2: p-(chloromethyl)benzoyl chloride In tetrahydrofuran at 20℃;	General procedure C_variant2 To a cooled solution (ice bath, 0-5 °C) of the (aza)indole precursor (1 equivalent) in anhydrous THF (6 mL/mmol) is added tBuONa (2 M in THF, 1.2 equivalents), and the mixture is stirred for 25 min at the low temperature. Then the acylation reagent (preferentially: acyl chloride) (1.2 equiv.) is added and the reaction is aged overnight at room temperature. The reaction is quenched with saturated aqueous NH4Cl (provided in a commercial phase separator syringe) and the organic compound is extracted with CH2Cl2, washed with brine and water, dried over Na2SO4, filtered and concentrated in vacuo. The crude residue is subjected to flash chromatography (SiO2, ethyl acetate/hexane gradient) to afford the title compound as yellow oil, which usually stably crystallizes upon drying at high vacuum and subsequent storage at -20 °C.

Reference： [1]Liedtke, Andy J.; Marnett, Lawrence J.; Kim, Kwangho; Stec, Donald F.; Sulikowski, Gary A. [Tetrahedron, 2012, vol. 68, # 48, p. 10049 - 10058,10] Liedtke, Andy J.; Kim, Kwangho; Stec, Donald F.; Sulikowski, Gary A.; Marnett, Lawrence J. [Tetrahedron, 2012, vol. 68, # 48, p. 10049 - 10058]

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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
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. 7588-36-5 ] {[proInfo.proName]}

Quality Control of [ 7588-36-5 ]

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[ 7588-36-5 ] Synthesis Path-Upstream 1~10

[ 7588-36-5 ] Synthesis Path-Downstream 1~7

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Ethers

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[ 7588-36-5 ]

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