Grundinformationen
- Standard-SMILES
COC(=O)C1=CC[C@@H]2CC[C@H]1N2C- InChIKey
MPSNEAHFGOEKBI-VXNVDRBHSA-N- Summenformel
- C10H15NO2
- Durchschnittliche Molmasse
- 181,23 g/mol
- Monoisotopische Masse
- 181,11027872
Überblick
Anhydroecgonine methyl ester is a N-alkylpyrrolidine.
Namen und Bezeichner
- Bevorzugter Name
- (-)-Anhydroecgonine methyl ester
- IUPAC
- methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
- Englischer Name
- Ecgonidine methyl ester mesylate
- Summenformel
- C10H15NO2
- Molmasse
- 181.23
Namen und Synonyme
Anhydroecgonine methyl ester43021-26-7Anhydromethylecgonine(-)-Anhydroecgonine Methyl Ester58C337KP3E8-Azabicyclo(3.2.1)oct-2-ene-2-carboxylic acid, 8-methyl-, methyl ester, (1R,5S)-RefChem:817738MethylecgonidineEcgonidine Methyl Estermethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylateMethyl EcgonidineEcgonidine Methyl Ester (1.0mg/ml in Acetonitrile)
Weitere Namen anzeigen
(R)-MethylecgonidineEcgonidine methyl ester mesylateAnhydroecgonine methyl ester solutionecgonidine methyl ester mesylate saltANHYDROECGONINEMETHYLESTER,1.0MG/MLINACETONITRILEAnhydroecgonine methyl ester (exempt preparation)Ecgonidine Methyl Ester (1 mg/ml in Acetonitrile)
UNII-58C337KP3EDTXSID20276220METHYL-ECGONIDINEMETHYLESTERECGONINEECGONIDINE-METHYL-ESTERCHEMBL451136orb3021450SCHEMBL1009981
Datenbank-Bezeichner
- CAS
43021-26-7- PubChem CID
- 119478
- DTXSID
DTXSID20276220- ChEMBL
CHEMBL451136- ChEBI
CHEBI:191065- UNII
- 58C337KP3E
- EC Number
- 636-970-2
- Nikkaji
- J356.372C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 29,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 260
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Uses -> Biochemical Research
DrugsDEA NFLIS-Drug Category -> Narcotics
Physical DescriptionMesylate: White solid; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Siedepunkt
- 124 · 124-126 °C(Press: 10 Torr)
- Dichte
- 1.112 · 1.112±0.06 g/cm3(Predicted)
- Flammpunkt
- 2 ℃ · 2℃
- storage temp.
- 20 °C · −20°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 7.97 · 7.97±0.40(Predicted)
- Farbe
- Colourless to Light Yellow
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazards Summary
Mesylate: May cause irritation and skin sensitization; Highly toxic by ingestion, inhalation, and skin absorption; May pose a reproductive hazard; [Sigma-Aldrich MSDS] A mesylate is any of the esters of an acid CH4SO3 including some in which it is combined with a drug. [Merriam-Webster Medical Dictionary] See Cocaine.
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 1544 6.1/PG 2
- risk_code
- 26/27/28-43-36-20/21/22-11
- hazard_code
- T+,Xn,F
- safety_code
- 22-36/37/39-45-36/37-26-16
Chemie und Industrie
Verwendung und Herstellung
UsesAnhydroecgonine methyl ester (AEME) is a unique marker following smoked cocaine . . . {Reference #1]
Anwendungen
VerwendenEcgonidine methyl ester mesylate is a metabolite of Cocaine (COC). It is a pyrolysis product formed when crack cocaine is smoked, making this substance a useful biomarker to specifically test for use of crack cocaine, as opposed to powder cocaine which does not form methylecgonidine as a metabolite. Controlled substance in some countries.
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