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Cocaethylene

Cocaethylene structure

CAS No:
529-38-4
Formula:
C18H23NO4
Chemical Name:
Cocaethylene
Synonyms:
8-Azabicyclo[3.2.1]octane-2-carboxylic acid,3-(benzoyloxy)-8-methyl-,ethyl ester,(1R,2R,3S,5S)-;8-Azabicyclo[3.2.1]octane-2-carboxylic acid,3-(benzoyloxy)-8-methyl-,ethyl ester,[1R-(exo,exo)]-;Cocaethylene;Ethyl benzoylecgonine;Homocaine;Ecgonine ethyl ester benzoate (ester);O-Benzoyl-l-ecgonine ethyl ester;Cocaethyline;Homococaine;Cocaethylin;Benzoylethylecgonin;Ethylcocaine
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Description

COCAETHYLENE is Crystalline Solid

Cocaethylene is a benzoate ester.

Cocaethylene Basic Attributes

Molecular Weight：

317.385

Exact Mass：

317.38

UNII：

FJO3071W5Y

HScode：

2933990090

Characteristics

PSA：

55.8

XLogP3：

2.7

Density：

1.20±0.1 g/cm3(Predicted)

Melting Point：

109 °C

Boiling Point：

408.8ºC at 760mmHg

Flash Point：

201ºC

Refractive Index：

1.562

Storage Conditions：

2-8ºC

Collision Cross Section：

173.5 Å² [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]

Safety Information

Transport codes：

UN 2811 6.1/PG 3

wgk germany：

hazard class code：

R25; R36; R20/21/22; R11

safety instructions：

45-36/37-16-26

Marks：

T,Xn,F

Precautionary statement(s)：

P264, P270, P301+P310, P321, P330, P405, P501

Hazard Statements：

H301

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 39 companies from 1 notifications to the ECHA C&L Inventory.

Drug Information

MeSH：

Drugs that block the transport of DOPAMINE into axon terminals or into storage vesicles within terminals. Most of the ADRENERGIC UPTAKE INHIBITORS also inhibit dopamine uptake. (See all compounds classified as Dopamine Uptake Inhibitors.)

MeSH Entry Terms：

benzoylecgonine ethyl ester

Cocaethylene Use and Manufacturing

Homolog of Cocaine. Anesthetic (local). High-affinity ligand for dopamine transporter; a metabolite of Cocaine when alcohol is concommitently abused. Controlled substance Homolog of Cocaine (C633500). Anesthetic (local). High-affinity ligand for dopamine transporter; a metabolite of Cocaine when alcohol is concommitently abused. Controlled substance.

Computed Properties

Molecular Weight:317.4
XLogP3:2.7
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:317.16270821
Monoisotopic Mass:317.16270821
Topological Polar Surface Area:55.8
Heavy Atom Count:23
Complexity:446
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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