CAS 166374-43-2 (+)-Epibatidine dihydrochloride (HCID 21946437)

部分構造検索類似構造を探す

基本情報

CAS: 166374-43-2
標準SMILES: Cl.Cl.Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: DGNNWUINALNROG-UHFFFAOYSA-N
分子式: C11H15Cl3N2
平均分子量: 281.6 g/mol
単同位体質量: 280.03008152

概要

See also: Epibatidine (annotation moved to).

名称と識別子

優先名称: (+)-Epibatidine dihydrochloride
IUPAC: 2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;dihydrochloride
英語名: exo-(+)-1R,2R,4S-2-(6-Chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane dihydrochloride
分子式: C11H14Cl2N2
分子量: 245.15

名称と別名

(+)-Epibatidine dihydrochloride166374-43-2Epibatidine 2HCl(+/-)-EPIBATIDINE DIHYDROCHLORIDEEpibatidine Dihydrochloride7-Azabicyclo[2.2.1]heptane, 2-(6-chloro-3-pyridinyl)-, hydrochloride (1:2), (1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane dihydrochlorideSCHEMBL5969577CHEMBL5665457DTXSID60620566DGNNWUINALNROG-UHFFFAOYSA-NMGA88501

名称をさらに表示

)-EpibatidineDihydrochloride

2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane;dihydrochloride2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane dihydrochloride2-(6-Chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane--hydrogen chloride (1/2)

データベース識別子

CAS: 166374-43-2
PubChem CID: 21946437
DTXSID: DTXSID60620566
ChEMBL: CHEMBL5665457
EC Number: 634-094-5

物性

構造計算による物性

極性表面積: 24.9 Å²
水素結合供与体数: 3
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 221

物理化学的性質

溶解性: 2 O: · H2O: 可溶性10mg/mL
色: 白い

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 2 (100%)

安全データ

ridadr: UN 2811 6.1 / PGI
risk_code: 27/28
hazard_code: T+
safety_code: 28-36/37-45

化学と産業

応用分野

使用(±)-Epibatidine Dihydrochloride is an alkaloid and an α4β2 selective nicotinic agonist (1). It has binding affinities for α4β2 and α3β4 nicotinic receptors (2).