(-)-Anhydroecgonine methyl ester

HCID 119478CAS 43021-26-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C1=CC[C@@H]2CC[C@H]1N2C
InChIKey: MPSNEAHFGOEKBI-VXNVDRBHSA-N
분자식: C10H15NO2
평균 분자량: 181.23 g/mol
단동위원소 질량: 181.11027872

개요

Anhydroecgonine methyl ester is a N-alkylpyrrolidine.

이름 및 식별자

우선 이름: (-)-Anhydroecgonine methyl ester
IUPAC: methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
영어명: Ecgonidine methyl ester mesylate
분자식: C10H15NO2
분자량: 181.23

이름 및 동의어

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)

이름 더 보기

(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

데이터베이스 식별자

CAS: 43021-26-7
PubChem CID: 119478
DTXSID: DTXSID20276220
ChEMBL: CHEMBL451136
ChEBI: CHEBI:191065
UNII: 58C337KP3E
EC Number: 636-970-2
Nikkaji: J356.372C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 260

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Biochemical Research

DrugsDEA NFLIS-Drug Category -> Narcotics

Physical DescriptionMesylate: White solid; [Sigma-Aldrich MSDS]

물리화학적 성질

끓는 점: 124 · 124-126 °C(Press: 10 Torr)
밀도: 1.112 · 1.112±0.06 g/cm3(Predicted)
인화점: 2 ℃ · 2℃
저장 조건: 20 °C · −20°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 7.97 · 7.97±0.40(Predicted)
색상: 무색~연황색

화학적 성질

Clear Colorless Oil

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazards Summary · 1건

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%)

안전 데이터

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

화학 및 산업

용도 및 제조

UsesAnhydroecgonine methyl ester (AEME) is a unique marker following smoked cocaine . . . {Reference #1]

응용 분야 · 1건

용도Ecgonidine 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.