O-アリル-N-(9-アントラセニルメチル)シンコニジニウムブロミド

O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide

HCID 10886583CAS 200132-54-3

部分構造検索類似構造を探す

基本情報

標準SMILES: C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1c3ccccc3cc3ccccc13)C[C@@H]2C=C.[Br-]
InChIKey: QOWNPAUSLGATNL-JNKXQCINSA-M
分子式: C37H37BrN2O
平均分子量: 605.6 g/mol
単同位体質量: 604.20893

名称と識別子

優先名称: O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide
IUPAC: 4-[(R)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
現地名: O-アリル-N-(9-アントラセニルメチル)シンコニジニウムブロミド
英語名: O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide
分子式: C37H37BrN2O
分子量: 605.61

名称と別名

O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromideRefChem:855189606-421-1200132-54-3MFCD01632446O-Allyl-N-[(9-anthracenyl)methyl]cinchonidium bromideo-allyl-n-(9-anthracenylmethyl)-cinchonidinium bromideC37H37BrN2OSCHEMBL2000663SCHEMBL29542732QOWNPAUSLGATNL-JNKXQCINSA-M(-)-O-(9)-Allyl-N-(9-anthracenylmethyl) cinchonidiniumbromide

名称をさらに表示

O-アリル-N-(9-アントラセニルメチル)シンコニジニウムブロミド(1S,2S,4S,5R)-2-((R)-(allyloxy)(quinolin-4-yl)methyl)-1-(anthracen-9-ylmethyl)-5-vinylquinuclidin-1-ium bromideA16450O-Allyl-1-(anthracen-9-ylmethyl)cinchonidinium bromideO-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide 90%(-)-O-(9)-ALLYL-N-(9-ANTHRACENYLMETHYL) CINCHONIDINIUM BROMIDEO-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide (PTC catalys)

CS-M3023AKOS037643930AS-40817SY0460580-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromideo-allyl-n-(9-anthracenylmethyl) cinchonidinium bromideO-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide, 90%(2s,4s,5r)-2-((r)-allyloxy(quinolin-4-yl)methyl)-1-(anthracen-9-ylmethyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane bromide

データベース識別子

CAS: 200132-54-3
PubChem CID: 10886583
EC Number: 606-421-1

物性

構造計算による物性

極性表面積: 22.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 8
重原子数: 41
形式電荷: 0
複雑度: 865

物理化学的性質

融点: 170 °C · 170 °C (dec.)(lit.)
比旋光度: -340 · -340 º (C=0.45 IN CHLOROFORM)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChIKey: QOWNPAUSLGATNL-JNKXQCINSA-M
SMILES: [Br-].[H][C@@]12CC[N+](C[C@@H]1C=C)(Cc3c4ccccc4cc5ccccc35)[C@@]([H])(C2)[C@H](OCC=C)c6ccnc7ccccc67

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide can catalyze the asymmetric alkylation of tert-butyl glycinate-benzophenone Schiff base with different arylmethyl bromides in a micellar medium.

一般的な説明O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide is a cinchona-based chiral phase-transfer catalyst (PTC) that can be used in asymmetric synthesis. It can be prepared from N-(9-anthracenylmethyl)cinchonindinium chloride.