Cocaethylene supplier | CasNO.529-38-4

Name
COCAETHYLENE
EINECS 200-835-2
CAS No. 529-38-4
Article Data10
CAS DataBase
Density 1.2g/cm³
Solubility
Melting Point 1090C
Formula C18H23 N O4
Boiling Point 408.8°Cat760mmHg
Molecular Weight 317.385
Flash Point 201°C
Transport Information
Appearance
Safety 45-36/37-16-26
Risk Codes 25-36-20/21/22-11
Molecular Structure
Hazard Symbols T,Xn,F
Synonyms 8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-;Benzoylethylecgonin;Cocaethylene;Cocaethylin;Cocaethyline;Ecgonine ethylester benzoate (ester);Ethyl benzoylecgonine;Ethylcocaine;Homocaine;Homococaine;O-Benzoyl-l-ecgonine ethyl ester;
PSA 55.84000
LogP 2.19570

Synthetic route

: 75-03-6
ethyl iodide

: 519-09-5
benzylecgonine

: 529-38-4
cocaethylene

Conditions

Conditions	Yield
With N,N,N,N,-tetramethylethylenediamine In dichloromethane for 72h; Ambient temperature;	72%
With ethanol at 100℃; im Rohr;

: 64-17-5
ethanol

: 519-09-5
benzylecgonine

: 529-38-4
cocaethylene

Conditions

Conditions	Yield
Stage #1: benzylecgonine With oxalyl dichloride at 20℃; for 0.333333h; Stage #2: ethanol at 20℃; for 12h;	60%
With hydrogenchloride
With hydrogenchloride at 0℃; for 48h;

: 64-17-5
ethanol

hydrochloride of l-ecgonine: hydrochloride of l-ecgonine

: 529-38-4
cocaethylene

Conditions

Conditions	Yield
With hydrogenchloride Erhitzen des Reaktionsprodukts mit Benzoylchlorid;
With hydrogenchloride Erhitzen des Reaktionsprodukts mit Benzoylchlorid;

Cocaethylene Specification

Cocaethylene, with the CAS NO.529-38-4, is also named as 3-(benzoyloxy)-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylicaciethyles; 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-. It is the ethyl ester of benzoylecgonine. It is structurally similar to cocaine, which is the methyl ester of benzoylecgonine. Cocaethylene is formed in vivo by the liver when cocaine and ethanol coexist in the blood.

Physical properties about Cocaethylene are: (1)ACD/LogP: 2.785; (2)ACD/LogD (pH 5.5): -0.18; (3)ACD/LogD (pH 7.4): 1.15; (4)ACD/BCF (pH 5.5): 1.00 ; (5)ACD/BCF (pH 7.4): 1.77; (6)ACD/KOC (pH 5.5): 1.00 ; (7)ACD/KOC (pH 7.4): 17.89; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.562; (11)Molar Refractivity: 85.741 cm³; (12)Molar Volume: 264.287 cm³; (13)Polarizability: 33.99 10-24cm³; (14)Surface Tension: 47.7330017089844 dyne/cm; (15)Density: 1.201 g/cm³; (16)Flash Point: 201.046 °C; (17)Enthalpy of Vaporization: 66.09 kJ/mol; (18)Boiling Point: 408.818 °C at 760 mmHg;

When you are using this chemical, please be cautious about it as the following:
1. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
2. Wear suitable protective clothing and gloves;
3. Keep away from sources of ignition - No smoking;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13?,14?,15-,16+/m0/s1;
(2)InChIKey=NMPOSNRHZIWLLL-SSHXOBKSSA-N;
(3)SmilesC1[C@@H]2[C@H]([C@H](C[C@@H](C1)[N@@]2C)OC(c1ccccc1)=O)C(OCC)=O;

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	60700ug/kg (60.7mg/kg)		Pharmacology, Biochemistry and Behavior. Vol. 39, Pg. 531, 1991.

Product Name

COCAETHYLENE

Synthetic route

Cocaethylene Specification

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