Basic information
- CAS
529-38-4- Standard SMILES
CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C- InChIKey
NMPOSNRHZIWLLL-UHFFFAOYSA-N- Molecular formula
- C18H23NO4
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.16270821
Overview
Ethylbenzoylecgonine is a benzoate ester.
Names & identifiers
- Preferred name
- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-
- IUPAC
- ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
- English name
- Cocaethylene
- Molecular formula
- C18H23NO4
- Molecular weight
- 317.38
Names & synonyms
CHEMBL127457(-)-Cocaethylene fumarateMLS002320699[1R-(Exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylateacidSMR001338845Benzoyl Ecgonine Ethyl Ester-d88-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-DivK1c_000974BDBM94624HMS503C09KBio1_0009743-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
Show more names
HomocaineHomococaincocethylinehomococainecocaethylineEthylcocaineCocaethylene(1r-(exo,exo))-teCocaethylene (CRM)ethylbenzoylecgonine
CHEBI:182818cid_45479832NINDS_000974NMPOSNRHZIWLLL-UHFFFAOYSA-NThylbenzoylecgonine (cocaethylene)CGA52109BDBM50035782IDI1_000974
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 446
Physicochemical properties
- Melting point
- 1090 C · 1090C
- Boiling point
- 408.8 · 408.8±45.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- Flash point
- 2 °C · 2 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethanol (Slightly)
- form
- Solid
- pka
- 9.04 · 9.04±0.60(Predicted)
- color
- Whitee to Off-White
- InChI
- 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
- InChIKey
- NMPOSNRHZIWLLL-XUWVNRHRSA-N
- SMILES
- [C@@]12([H])N(C)[C@@]([H])(CC1)C[C@H](OC(=O)C1=CC=CC=C1)[C@@H]2C(OCC)=O
- FDA UNII
- 3071 W5Y · FJO3071W5Y
- EPA Substance Registry System
- 8 · 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, (1R,2R,3S,5S)- (529-38-4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- CL5602980
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 25-36-20/21/22-11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- T,Xn,F
- safety_code
- 45-36/37-16-26
- Hazard statements
- H225-H302+H332-H319
- Precautionary statements
- P210-P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesHomolog of Cocaine. Anesthetic (local). High-affinity ligand for dopamine transporter; a metabolite of Cocaine when alcohol is concommitently abused. Controlled substance
UsesHomolog of Cocaine (C633500). Anesthetic (local). High-affinity ligand for dopamine transporter; a metabolite of Cocaine when alcohol is concommitently abused. Controlled substance.
Suppliers14 total
常州市华阳科技有限公司+8615250961469 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
杭州大海生物医药有限公司63811159 18906514933 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
杭州鼎燕化工有限公司0571-87157530-8003 18049756717 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Shaanxi Didu New Materials Co. Ltd
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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