[ CAS No. 2882-15-7 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 2882-15-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2882-15-7 ]

SDS Specification

Alternatived Products of [ 2882-15-7 ]

Product Details of [ 2882-15-7 ]

CAS No. :	2882-15-7	MDL No. :	MFCD00005618
Formula :	C₁₂H₁₃NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXWGINUZLBAKDF-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	76151
Synonyms :		Chemical Name :	5-Methoxy-2-methyl-3-indoleacetic acid

Calculated chemistry of [ 2882-15-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.3
TPSA :	62.32 ?2

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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.548 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.339 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0571 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Safety of [ 2882-15-7 ]

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 [ 2882-15-7 ]

* 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.

Downstream synthetic route of [ 2882-15-7 ]

[ 2882-15-7 ] Synthesis Path-Downstream 1~15

1
[ 1002-69-3 ]
[ 2882-15-7 ]
[ 909390-44-9 ]

Reference： [1]Journal of Chemical Research,2005,p. 640 - 642

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
[ 560998-03-0 ]
[ 2882-15-7 ]
CH₃OC₄H₂C₃N₄SCH₂C₈H₄NO(CH₃)2 [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2007,vol. 42,p. 823 - 840

4
[ 945221-26-1 ]
[ 2882-15-7 ]
ClCH₃OC₆H₃C₃N₄SCH₂C₈H₄NO(CH₃)2 [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2007,vol. 42,p. 823 - 840

5
[ 568570-11-6 ]
[ 2882-15-7 ]
(CH₃O)2C₆H₃C₃N₄SCH₂C₈H₄NO(CH₃)2 [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2007,vol. 42,p. 823 - 840

6
[ 2882-15-7 ]
[ 68641-49-6 ]
CH₃OC₈H₄N(CH₃)CH₂COOOP(C₃H₄NO₂)2 [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 14264 - 14265

7
[ 2882-15-7 ]
2-(3"-(5"-methoxy-2"-methylindolyl)ethyloxy)adenosine [ No CAS ]