[ CAS No. 7546-50-1 ] {[proInfo.proName]}

Name: 7546-50-1|2-(2-Methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid|98%
Brand: Ambeed
SKU: A157702
Price: 76.0 USD
Availability: InStock
Rating: 90 (40 reviews)

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Quality Control of [ 7546-50-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 7546-50-1 ]

SDS Specification

Alternatived Products of [ 7546-50-1 ]

Product Details of [ 7546-50-1 ]

CAS No. :	7546-50-1	MDL No. :	MFCD11100766
Formula :	C₁₀H₁₀N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZRGDKPJTFSVNZ-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	49759082
Synonyms :

Calculated chemistry of [ 7546-50-1 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.6
TPSA :	65.98 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.49 mg/ml ; 0.00783 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.31 mg/ml ; 0.0069 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.159 mg/ml ; 0.000834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Safety of [ 7546-50-1 ]

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 [ 7546-50-1 ]

* 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 [ 7546-50-1 ]
Downstream synthetic route of [ 7546-50-1 ]

[ 7546-50-1 ] Synthesis Path-Upstream 1~6

1
[ 23612-48-8 ]
[ 7546-50-1 ]

Reference： [1] Drugs of the Future, 2018, vol. 43, # 8, p. 565 - 572
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 19, p. 8859 - 8874

2
[ 4414-86-2 ]
[ 7546-50-1 ]

Reference： [1] Drugs of the Future, 2018, vol. 43, # 8, p. 565 - 572

3
[ 271-63-6 ]
[ 7546-50-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 19, p. 8859 - 8874

4
[ 348640-02-8 ]
[ 7546-50-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 19, p. 8859 - 8874

5
[ 1019436-10-2 ]
[ 7546-50-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 19, p. 8859 - 8874

6
[ 114570-17-1 ]
[ 7546-50-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 19, p. 8859 - 8874

[ 7546-50-1 ] Synthesis Path-Downstream 1~36

2
[ 67-56-1 ]
[ 7546-50-1 ]
[ 7546-52-3 ]

Yield	Reaction Conditions	Operation in experiment
82%	With sulfuric acid; for 7.0h;Reflux;	The <strong>[7546-50-1]2-methyl-7-azaindole-3-acetic acid</strong> (3)[11] (10 mmol) were esterified in a classical manner with methanol and cat-alytic amount of con H2SO4 under reflux for 7 h. After com-pletion, the reaction mixture was cooled and solvent methanol was removed under reduced pressure. The residue was then poured onto crushed ice and extracted repeatedly with ethyl acetate. The ethyl acetate layer was washed with saturated sodium bicarbonate solution followed by water. The ethyl acetate layer was dried over sodium sulphate and distilled off under reduced pressure. The solid product ob-tained was filtered, washed with cold ethyl acetate and dried.Yield: 82 %; m.p. 182-184 C; IR (KBr, cm-1): 3154 (NH), 2952 (CH), 1730 (C=O), 1626, 1586, 1558; 1H NMR (400 MHz, CDCl3) delta / ppm: 2.55 (s, 3H, CH3), 3.70 (s, 3H, CH3), 3.73 (s, 2H), 7.07-7.10 (m, 1H, ArH), 7.88 (d, J = 4.0 Hz, 1H, ArH), 8.25 (d, J = 4.0 Hz, 1H, ArH), 12.03 (s, 1H, NH), 13C NMR (75 MHz, CDCl3): 21.83, 30.11, 51.97, 102.41, 115.39, 121.56, 126.35, 134.29, 140.64, 148.32, 172.29; ESI-MS: m / z 205.0 (M+1).

Reference： [1]Croatica Chemica Acta,2019,vol. 92
[2]Drugs of the Future,2018,vol. 43,p. 565 - 572

3
[ 23612-48-8 ]
[ 7546-50-1 ]

Reference： [1]Drugs of the Future,2018,vol. 43,p. 565 - 572
[2]Journal of Medicinal Chemistry,2018,vol. 61,p. 8859 - 8874
[3]Croatica Chemica Acta,2019,vol. 92

4
N,N-dimethyl-1-(2-methyl-1H-pyrrolo[2,3-b] pyridin-3-yl)methanamine [ No CAS ]
[ 7546-50-1 ]

Reference： [1]Drugs of the Future,2018,vol. 43,p. 565 - 572
[2]Croatica Chemica Acta,2019,vol. 92

5
[ 4414-86-2 ]
[ 7546-50-1 ]

Reference： [1]Drugs of the Future,2018,vol. 43,p. 565 - 572

6
[ 7546-50-1 ]
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-yl]acetic acid [ No CAS ]

Reference： [1]Drugs of the Future,2018,vol. 43,p. 565 - 572
[2]Drugs of the Future,2018,vol. 43,p. 565 - 572

7
[ 7546-50-1 ]
methyl 2-(2-methyl-1-(4-(methylsulfonyl)-2-(trifluoromethyl)benzyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate [ No CAS ]

Reference： [1]Drugs of the Future,2018,vol. 43,p. 565 - 572

8
[ 271-63-6 ]
[ 7546-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 8859 - 8874

9
[ 348640-02-8 ]
[ 7546-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 8859 - 8874

10
[ 1019436-10-2 ]
[ 7546-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 8859 - 8874

11
[ 114570-17-1 ]
[ 7546-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 8859 - 8874

12
ethyl 2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate [ No CAS ]
[ 7546-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 8859 - 8874

13
N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-hydroxyacetamide [ No CAS ]
[ 7546-50-1 ]
2-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)amino)-2-oxoethyl 2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 8859 - 8874

14
[ 7546-50-1 ]
N'-(benzo[d][1,3]dioxol-5-yl-methylene)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetohydrazide [ No CAS ]