[ CAS No. 914348-82-6 ] {[proInfo.proName]}

Name: 914348-82-6|2-(4-Methoxyphenyl)thiazole-5-carbaldehyde|98%
Brand: Ambeed
SKU: A120208
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3d Animation Molecule Structure of 914348-82-6

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Quality Control of [ 914348-82-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 914348-82-6 ]

SDS Specification

Alternatived Products of [ 914348-82-6 ]

Product Details of [ 914348-82-6 ]

CAS No. :	914348-82-6	MDL No. :	MFCD05864660
Formula :	C₁₁H₉NO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFJPGTVCVKDDEY-UHFFFAOYSA-N
M.W :	219.26	Pubchem ID :	45036824
Synonyms :

Calculated chemistry of [ 914348-82-6 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.43
TPSA :	67.43 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.198 mg/ml ; 0.000905 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0802 mg/ml ; 0.000366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0279 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Safety of [ 914348-82-6 ]

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 [ 914348-82-6 ]

* 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 [ 914348-82-6 ]
Downstream synthetic route of [ 914348-82-6 ]

[ 914348-82-6 ] Synthesis Path-Upstream 1~2

1
[ 27088-84-2 ]
[ 68-12-2 ]
[ 914348-82-6 ]

Yield	Reaction Conditions	Operation in experiment
78%	Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; Stage #2: at 0℃; Stage #3: With acetic acid In tetrahydrofuran; hexane	(b)-1; Palladium acetate (0.82 g, 3.66 mmol), triphenylphosphine (4.80 g, 18.29 mmol), and a 2 M-sodium carbonate aqueous solution (183.0 mL, 366.0 mmol) were added to a solution of 2-bromothiazole (20.00 g, 121.94 mmol) and 4-methoxyphenylboric acid (25.94 g, 170.71 mmol) in DMF (400 mL). The obtained mixture was stirred at 100°C for 3 hours. Thereafter, water was added to the reaction solution, and it was then extracted with a mixture of ethyl acetate and toluene (1 : 1). The extract was washed with water and a saturated saline, and it was then dried over anhydrous sodium sulfate, followed by concentration. The residue was purified by silica gel column chromatography (hexane/ethyl acetate) to obtain a thiazole compound (20.40 g, yield: 88percent) in the form of a yellow oily substance. Thereafter, n-butyl lithium (2.64 M hexane solution, 52.5 mL, 138.67 mmol) was added dropwise to a solution of the obtained thiazole compound (20.40 g, 106.67 mmol) in THF (500 mL) at -78°C. After stirring for 2 hours, DMF (16.4 mL, 213.33 mmol) was added dropwise to the reaction solution, and the reaction temperature was then raised to 0°C. The solution was stirred for 2 hours. Thereafter, acetic acid (7.9 mL, 138.67 mmol) was added dropwise to the reaction solution, and the solvent was then distilled away. The residue was dissolved in ethyl acetate, and water was then added to the solution and the two layers were separated. The water layer was extracted with ethyl acetate. The combined organic layer was washed with water and a saturated saline, and it was then dried over anhydrous sodium sulfate, followed by concentration. The residue was recrystallized from diisopropyl ether to obtain an aldehyde compound (18.31 g, yield: 78percent) in the form of a yellow powder.

Reference： [1] Patent: EP2308838, 2011, A1, . Location in patent: Page/Page column 69

2
[ 5720-07-0 ]
[ 914348-82-6 ]

Reference： [1] Patent: EP2308838, 2011, A1,

[ 914348-82-6 ] Synthesis Path-Downstream 1~13

1
[ 27088-84-2 ]
[ 68-12-2 ]
[ 914348-82-6 ]