CAS 863304-76-1 4-{[(Tert-butoxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid (HCID 23150738)

基本情報

CAS: 863304-76-1
標準SMILES: CC(C)(C)OC(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIKey: PIRWVWMHESZXMT-UHFFFAOYSA-N
分子式: C14H23NO4
平均分子量: 269.34 g/mol
単同位体質量: 269.16270822

名称と識別子

優先名称: 4-{[(Tert-butoxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid
IUPAC: 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid
現地名: 4-((TERT-ブチルトキシカルボニル)アミノ)ビシクロ[2.2.2]オクタン-1-カルボン酸
英語名: 4-(TERT-BUTOXYCARBONYLAMINO)BICYCLO[2.2.2]OCTANE-1-CARBOXYLIC ACID
分子式: C14H23NO4
分子量: 269.34

名称と別名

4-{[(tert-butoxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid4-(((tert-butoxy)carbonyl)amino)bicyclo(2.2.2)octane-1-carboxylic acidRefChem:508730870-728-9863304-76-14-((tert-Butoxycarbonyl)amino)bicyclo[2.2.2]octane-1-carboxylic acidMFCD225777894-(Boc-amino)bicyclo[2.2.2]octane-1-carboxylic acid4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid4-(tert-butoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid4-((tert-Butoxycarbonyl)amino)bicyclo[2.2.2]octane-1-carboxylicacid4-[(tert-Butoxycarbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

名称をさらに表示

4-((TERT-ブチルトキシカルボニル)アミノ)ビシクロ[2.2.2]オクタン-1-カルボン酸4-BocNH-Bicyclo[2.2.2]octane-COOHN-Boc-4-aminobicyclo[2.2.2]octane-1-carboxylic acid4-?((tert-?Butoxycarbonyl)?ami)?bicyclo[2.2.2]?octane-?1-?carboxylic acid4-[[(1,1-Dimethylethoxy)carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acidBicyclo[2.2.2]octane-1-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-

物性

構造計算による物性

XLogP: 1.9
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 372

物理化学的性質

沸点: 413.1 · 413.1±44.0 °C(Predicted)
比重(密度): 1.17 · 1.17±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.88 · 4.88±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.