CAS 141449-85-6 Tert-butyl octahydropyrrolo(3,4-c)pyrrole-2-carboxylate (HCID 4142526)

基本情報

CAS: 141449-85-6
標準SMILES: CC(C)(C)OC(=O)N1CC2CNCC2C1
InChIKey: FYUVLZRRIRGSTE-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: Tert-butyl octahydropyrrolo(3,4-c)pyrrole-2-carboxylate
IUPAC: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
現地名: 2-BOC-ヘキサヒドロピロロ[3,4-C]ピロール
英語名: 2-Boc-hexahydro-pyrrolo[3,4-c]pyrrole
分子式: C11H20N2O2
分子量: 212.29

名称と別名

tert-butyl octahydropyrrolo[3,4-c]pyrrole-2-carboxylateHexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl esterTert-butyl octahydropyrrolo(3,4-c)pyrrole-2-carboxylateHexahydropyrrolo(3,4-c)pyrrole-2-carboxylic acid tert-butyl esterRefChem:896464676-383-9141449-85-6tert-butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate2-Boc-Hexahydro-pyrrolo[3,4-C]pyrrole2-BOC-Hexahydropyrrolo[3,4-c]pyrroleMFCD04115128tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

名称をさらに表示

2-BOC-ヘキサヒドロピロロ[3,4-C]ピロール2-Boc-hexahydro-pyrrpol[3...tert-butyl hexahydropyrrolo[34-c]pyrrole-2(1H)-carboxylatePyrrolo[3,4-c]Pyrrole-2(1H)-CaN-BOC-3,7-Diazabicyclo[3,3,0]octane2-Boc-Hexahydro-Pyrrol[3,4-c]Pyrrole

Pyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester2-BOC-HEXAHYDRO-PYRRPOL[3,4-C]PYRROLEHexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl estertert-butyl hexahydropyrrolo[3,4-c]-pyrrole-2(1H)-carboxylatetert-butyl (3as,6as)-rel-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate2-boc-octahydropyrrolo[3,4-c]pyrrole2-BOC-HSCHEMBL584860

データベース識別子

CAS: 141449-85-6
PubChem CID: 4142526
DTXSID: DTXSID40399849
EC Number: 676-383-9

物性

構造計算による物性

XLogP: 0.7
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: 248

物理化学的性質

沸点: 295.4 · 295.4±33.0 °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
酸解離定数(Pka): 10.72 · 10.72±0.20(Predicted)
外見: solid
色: White to off-white

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 3 reports by companies from 3 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. 4 (66.7%)

安全データ

hs_code: 2933998090

化学と産業

応用分野

使用2-Boc-Hexahydro-pyrrolo[3,4-C]pyrrole is an organic synthetic intermediate compound used in the preparation of anticancer agent compounds and sigma-2 ligands.