[ CAS No. 82788-37-2 ] {[proInfo.proName]}

Name: 82788-37-2|Methyl 6-methylbenzofuran-2-carboxylate|98%
Brand: Ambeed
SKU: A178793
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Quality Control of [ 82788-37-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 82788-37-2 ]

SDS Specification

Alternatived Products of [ 82788-37-2 ]

Product Details of [ 82788-37-2 ]

CAS No. :	82788-37-2	MDL No. :	MFCD11975072
Formula :	C₁₁H₁₀O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLKMCBYWDLAIBA-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	13662978
Synonyms :

Calculated chemistry of [ 82788-37-2 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.46
TPSA :	39.44 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.125 mg/ml ; 0.000655 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0796 mg/ml ; 0.000418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0336 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Safety of [ 82788-37-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 82788-37-2 ]

* 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 [ 82788-37-2 ]
Downstream synthetic route of [ 82788-37-2 ]

[ 82788-37-2 ] Synthesis Path-Upstream 1~3

1
[ 67-56-1 ]
[ 50779-65-2 ]
[ 82788-37-2 ]

Yield	Reaction Conditions	Operation in experiment
7.96 g	With diazomethyl-trimethyl-silane In toluene at 20℃; for 6 h;	To a solution of 6-methylbenzofuran-2-carboxylic acid (11 g, 62.4 mmol) in 468 mL of toluene and 156 mL of MeOH was added 2N TMS-CHN2 (46.8 mL, 94 mmol) dropwise at room temperature.The reaction was stirred at room temperature for 6 hr. The reaction was then quenched by addition of acetic acid dropwise at 0°C until the yellow color vanished, and gas evolution ceased. The reaction was concentrated under reduced pressure, and the residue was purified by silica gel flash chromatography, 100percent Heptane — 10percent Ethyl Acetate90percent Heptane, to give methyl 6- methylbenzofuran-2-carboxylate (7.96 g). 1H NMR (400 MHz, DMSO-d6) 6 2.46 (s, 3 H), 3.88 (s, 3H), 7.20 (dd, J = 8.3, 1.0 Hz, 1 H), 7.53 (s, 1 H), 7.67 (d, J = 8.1 Hz, 1 H), 7.71 (d, J = 1.0 Hz, 1 H).

Reference： [1] Bollettino Scientifico della Facolta di Chimica Industriale di Bologna, 1952, vol. 10, p. 168
[2] Patent: WO2015/161052, 2015, A1, . Location in patent: Page/Page column 48

2
[ 698-27-1 ]
[ 82788-37-2 ]

Reference： [1] Bollettino Scientifico della Facolta di Chimica Industriale di Bologna, 1952, vol. 10, p. 168
[2] Patent: WO2015/161052, 2015, A1,

3
[ 1874-23-3 ]
[ 78-79-5 ]
[ 82788-37-2 ]
[ 82788-34-9 ]

Reference： [1] Tetrahedron Letters, 2005, vol. 46, # 50, p. 8711 - 8714

[ 82788-37-2 ] Synthesis Path-Downstream 1~16

1
[ 67-56-1 ]
[ 50779-65-2 ]
[ 82788-37-2 ]

Yield	Reaction Conditions	Operation in experiment
7.96 g	With diazomethyl-trimethyl-silane; In toluene; at 20.0℃; for 6.0h;	To a solution of 6-methylbenzofuran-2-carboxylic acid (11 g, 62.4 mmol) in 468 mL of toluene and 156 mL of MeOH was added 2N TMS-CHN2 (46.8 mL, 94 mmol) dropwise at room temperature.The reaction was stirred at room temperature for 6 hr. The reaction was then quenched by addition of acetic acid dropwise at 0C until the yellow color vanished, and gas evolution ceased. The reaction was concentrated under reduced pressure, and the residue was purified by silica gel flash chromatography, 100% Heptane - 10% Ethyl Acetate90% Heptane, to give methyl 6- methylbenzofuran-2-carboxylate (7.96 g). 1H NMR (400 MHz, DMSO-d6) 6 2.46 (s, 3 H), 3.88 (s, 3H), 7.20 (dd, J = 8.3, 1.0 Hz, 1 H), 7.53 (s, 1 H), 7.67 (d, J = 8.1 Hz, 1 H), 7.71 (d, J = 1.0 Hz, 1 H).

Reference： [1]Bollettino Scientifico della Facolta di Chimica Industriale di Bologna,1952,vol. 10,p. 168
[2]Patent: WO2015/161052,2015,A1 .Location in patent: Page/Page column 48

2
[ 82788-37-2 ]
[ 82788-38-3 ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide;	(i) 6-Bromomethylbenzofuran-2-carboxylic acid methyl ester Treatment of <strong>[82788-37-2]6-methylbenzofuran-2-carboxylic acid methyl ester</strong> with N-bromosuccinimide according to the method of Example 1(iii) gave 6-bromomethylbenzofuran-2-carboxylic acid methyl ester, m.p. 117-119 (from ethyl acetate/petrol b.p. 60-80).

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 1637 - 1643
[2]Patent: US4410539,1983,A

3
[ 1874-23-3 ]
[ 78-79-5 ]
[ 82788-37-2 ]
[ 82788-34-9 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 8711 - 8714

4
[ 82788-37-2 ]
[ 82788-71-4 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 1637 - 1643

5
[ 82788-37-2 ]
[ 82788-39-4 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 1637 - 1643

6
[ 698-27-1 ]
[ 82788-37-2 ]

Reference： [1]Bollettino Scientifico della Facolta di Chimica Industriale di Bologna,1952,vol. 10,p. 168
[2]Patent: WO2015/161052,2015,A1
[3]Patent: WO2019/87162,2019,A1

7
[ 50779-65-2 ]
(diazomethyl)-trimethylsilane [ No CAS ]
[ 82788-37-2 ]

Yield	Reaction Conditions	Operation in experiment
7.96 g	In methanol; toluene; at 20.0℃; for 6.0h;	To a solution of 6-methylbenzofuran-2-carboxylic acid (11 g, 62.4 mmol) in 468 mL of toluene and 156 mL of MeCH was added 2N TMS-CHN2 (46.8 mL, 94 mmol) dropwise at room temperature.The reaction was stirred at room temperature for 6 hr. After the reaction completed (monitored by LCMS) the reaction was quenched by addition of acetic acid dropwise at 0C until the yellow color vanished, and gas evolution ceased. The reaction was concentrated under reduce pressure, and the residue was purified by silica gel flash chromatography, 100% Heptane - 10% Ethyl Acetate/90% Heptane, to give methyl 6-methylbenzofuran-2-carboxylate, intermediate 3 (7.96 g). 1H NMR (400 MHz, DMSO-d5) 5 2.46 (s, 3 H), 3.88 (s, 3 H), 7.20 (dd, J = 8.3, 1.0 Hz, I H), 7.53 (s, I H), 7.67 (d, J = 8.1 Hz, I H), 7.71 (d, J = 1.0 Hz, I H).

Reference： [1]Patent: WO2019/87162,2019,A1 .Location in patent: Page/Page column 53; 54

8
2-(2-formyl-5-methylphenoxy)acetonitrile [ No CAS ]
[ 82788-37-2 ]