[ CAS No. 2216-94-6 ] {[proInfo.proName]}

Name: 2216-94-6|Ethyl phenylpropiolate|95%
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SKU: A166265
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COA NMR CNMR HPLC LC-MS

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CAS No. :	2216-94-6	MDL No. :	MFCD00009185
Formula :	C₁₁H₁₀O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACJOYTKWHPEIHW-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	91516
Synonyms :

Calculated chemistry of [ 2216-94-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.08
TPSA :	26.3 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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.243 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.197 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.192 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Safety of [ 2216-94-6 ]

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

Application In Synthesis of [ 2216-94-6 ]

* 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 [ 2216-94-6 ]
Downstream synthetic route of [ 2216-94-6 ]

[ 2216-94-6 ] Synthesis Path-Upstream 1~1

1
[ 2216-94-6 ]
[ 80537-07-1 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 1149 - 1152

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Yield	Reaction Conditions	Operation in experiment
99%	Stage #1: phenylpropynoic acid ethyl ester With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tricyclohexylphosphine In 1,4-dioxane at 20℃; for 0.25h; Inert atmosphere; Stage #2: With formic acid In 1,4-dioxane at 80℃; Inert atmosphere; chemoselective reaction;
99%	With hydrogenchloride; palladium 10% on activated carbon; zinc In water at 20℃;
99%	With hydrogen; palladium diacetate In N,N-dimethyl-formamide at 40℃; for 4h;

99%	With hydrogen In ethanol; ethyl acetate at 60℃; Flow reactor;
98%	With polymer-CH₂NMe₃Cl; palladium; cyclohexene In ethanol at 70℃; for 4h;
97%	With formic acid; triethylamine; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 150℃; for 1.33333h; microwave irradiation;
85%	With magnesium; zinc(II) chloride for 0.5h;
79%	With copper(II) acetate monohydrate; <i>tert</i>-butyl alcohol In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; Sealed tube; chemoselective reaction;
	With ethanol Electrolysis_.vom pH 3.27;
>99 %Chromat.	With palladium on activated charcoal; hydrogen In dichloromethane at 40℃; for 24h; Schlenk technique;
	Multi-step reaction with 2 steps 1: lithium perchlorate; ammonia / acetonitrile / 2 h / 20 °C / Electrochemical reaction 2: lithium perchlorate; ammonia / acetonitrile / 20 °C / Electrochemical reaction
	With hydrogen In N,N-dimethyl-formamide at 40℃; Schlenk technique;

Yield	Reaction Conditions	Operation in experiment
84%	With sodium hydroxide In ethanol for 1.5h;
80%	With aluminium(III) iodide In acetonitrile for 0.5h; Heating;
56%	With water; sodium hydroxide In ethanol at 50℃; for 1.5h;	General procedure for 3-phenylpropiolic acid An aqueous sodium hydroxide solution (639 mg, 1.113 equiv, 0.24 M) in 66.4 mL of deionized water was added slowly to a stirring solution of ethyl phenylpropiolate (2.5g, 14.35mmol) in 113mL of ethanol and heated to 50 oC. After 1.5 h, the reaction mixture was diluted with water (100mL) and washed with dichloromethane (2 x 50mL). The aqueous phase was acidified with 10% HCl and extracted with dichloromethane (3x 75mL). The combined extracts were dried over sodium sulfate, filtered, and concentrated in vacuo. The solid was solubilized ina minimal amount of CH2Cl2, then hexanes was added slowly till crystals started precipitating out. The crude solution was sealed with parafilm and stored at 5 °C overnight. The precipitate was filtered and the obtained crystals were washed with cold hexanes. After being dried on high vacuum, the final product was obtained as white crystals.

53%	With water; potassium hydroxide In methanol at 25℃; for 12h;
	With sodium hydroxide
	With sodium hydroxide Heating; Yield given;
	With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In diethyl ether; water for 120h; Yield given;
	With water; sodium hydroxide In ethanol at 20℃; for 2.5h; Inert atmosphere;
	With water; sodium hydroxide In ethanol Inert atmosphere;

[ CAS No. 2216-94-6 ] {[proInfo.proName]}

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