8-BOC-3-(トリフルオロメチルスルホニルオキシ)-8-アザビシクロ[3.2.1]オクト-3-エン

8-Boc-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene

HCID 22648094

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 185099-68-7
標準SMILES: CC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2
InChIKey: CJDKVEWDWXIBSM-UHFFFAOYSA-N
分子式: C13H18F3NO5S
平均分子量: 357.35 g/mol
単同位体質量: 357.08577834

名称と識別子

優先名称: 8-Boc-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene
IUPAC: tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
現地名: 8-BOC-3-(トリフルオロメチルスルホニルオキシ)-8-アザビシクロ[3.2.1]オクト-3-エン
英語名: (1R,5S)-tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
分子式: C13H18F3NO5S
分子量: 357.35

名称と別名

185099-68-78-Boc-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-eneMFCD22380006(1R,5S)-tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylatetert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylatetert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylatetert-butyl 3-{[(trifluoromethyl)sulfonyl]oxy}-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylateTERT-BUTYL 3-(TRIFLUOROMETHYLSULFONYLOXY)-8-AZABICYCLO[3.2.1]OCT-3-ENE-8-CARBOXYLATESCHEMBL29336DTXSID406273168-Boc-8-azabicyclo[3.2.1]oct-2-en-3-yl TrifluoromethanesulfonateAKOS015920380

名称をさらに表示

8-BOC-3-(トリフルオロメチルスルホニルオキシ)-8-アザビシクロ[3.2.1]オクト-3-エン-8-azabicyclo[3.2.1]oct-3-ene8-Boc-3-(trifluoromethylsulfonyloxy)8-Boc-3-(trifluoromethylsulfonylacyloxy)-8-azabiscyclo[3.2.1]octyl-3-enetert-butyl-3-(trifluoroMethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid tert-butyl ester8-Azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid,3-[[(trifluoroMethyl)sulfonyl]oxy]-, 1,1-diMethylethyl ester

AKOS025311330s10407DS-13686SY047654DB-065513CS-0448733(1R,5S)-tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-tert-butyl 3-(((trifluoromethyl)sulfonyl)oxy)-8-azabicyclo[3.2.1]oct-3-ene-8-carboxylate

データベース識別子

CAS: 185099-68-7
PubChem CID: 22648094
DTXSID: DTXSID40627316
EC Number: 690-956-0
Nikkaji: J2.339.945H

物性

構造計算による物性

XLogP: 2.9
極性表面積: 81.3 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 615

物理化学的性質

沸点: 392.9 · 392.9±42.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -3.68 · -3.68±0.40(Predicted)
外見: 結晶性粉末または Lms
色: ホワイトからオフホワイト

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.