CAS 132414-81-4 1,1-Dimethylethyl hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate (HCID 22562205)

基本情報

CAS: 132414-81-4
標準SMILES: CC(C)(C)OC(=O)N1CC2CCNC2C1
InChIKey: NYGXZCRPVBPJTA-UHFFFAOYSA-N
分子式: C11H20N2O2
平均分子量: 212.29 g/mol
単同位体質量: 212.15247788

名称と識別子

優先名称: 1,1-Dimethylethyl hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate
IUPAC: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate
現地名: 5-BOC-ヘキサヒドロピロロ[3,4-B]ピロール
英語名: TERT-BUTYL HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE
分子式: C11H20N2O2
分子量: 212.29

名称と別名

132414-81-41,1-Dimethylethyl hexahydropyrrolo(3,4-b)pyrrole-5(1H)-carboxylate1,1-Dimethylethyl hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylateRefChem:2139395-Boc-hexahydropyrrolo[3,4-b]pyrroletert-butyl hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate5-N-Boc-Hexahydro-pyrrolo[3,4-b]pyrroleMFCD08235016tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylatetert-butyl octahydropyrrolo[3,4-b]pyrrole-5-carboxylatePyrrolo[3,4-b]pyrrole-5(1H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl esterHexahydro-pyrrolo[3,4-b]pyrrole-5-carboxylic acid tert-butyl ester

名称をさらに表示

5-BOC-ヘキサヒドロピロロ[3,4-B]ピロールTert-butyl 2,7-diazabicyclo[3.3.0]octan-7-carboxylatet-butyl hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate5-Methyl-2-(1-Methylethoxy)-4- (4-piperidinyl)- BenzenaMtert-Butyl hexahydropyrrolo3,4-bpyrrol-5(1H)-carboxylateTERT-BUTYL HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATHexahydropyrrolo[3,4-b]pyrrole-5-carboxylic acid tert-butyl ester

物性

構造計算による物性

XLogP: 0.9
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 260

物理化学的性質

沸点: 295.4 · 295.4±13.0 °C(Predicted)
比重(密度): 1.076 · 1.076±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: solid
酸解離定数(Pka): 10.72 · 10.72±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, 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.