CAS 5176-27-2 tert-butyl 1H-pyrrole-1-carboxylate (HCID 643494)

名称と識別子

優先名称: tert-butyl 1H-pyrrole-1-carboxylate
IUPAC: tert-butyl pyrrole-1-carboxylate
現地名: N-BOC-ピロール
英語名: N-t-Boc-pyrrole
分子式: C9H13NO2
分子量: 167.21

名称と別名

tert-butyl 1H-pyrrole-1-carboxylate1H-pyrrole-1-carboxylic acid, 1,1-dimethylethyl esterRefChem:892143629-687-0InChI=1/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H5176-27-2N-Boc-pyrroletert-butyl pyrrole-1-carboxylateMFCD002095591-Boc-pyrroletert-Butyl 1-pyrrolecarboxylateN-tert-Butoxycarbonyl-1H-pyrrole

名称をさらに表示

N-BOC-ピロールe-1-CarboxyLate(WX690266)N-BOC-1H-PYRROLEN-Boc-pyrrole 98%N-T-BOC-PYRROLE-1

T-BUTYL 1H-PYRROLE-1-CARBOXYLATEpyrrole-1-carboxylic acid tert-butyl esterN-Boc-pyrrole, 98%t-butyl pyrrole-1-carboxylateN-T-BOC-PYRROLE1-Boc pyrroleN-tert-butoxycarbonyl1-t-butoxycarbonylpyrrole

データベース識別子

CAS: 5176-27-2
PubChem CID: 643494
DTXSID: DTXSID30349196
EC Number: 629-687-0
Nikkaji: J392.609E

物性

構造計算による物性

XLogP: 1.9
極性表面積: 31.2 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 166

物理化学的性質

沸点: 91 · 91-92 °C20 mm Hg(lit.)
比重(密度): 1 g/mL · 1 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4685(lit.)
闪点: 167 °F · 167 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: アセトニトリル、ジクロロメタン、酢酸エチル、メタノール、テトラヒドロフラン
外見: 解決
酸解離定数(Pka): -6.1 · -6.10±0.70(Predicted)
色: 無色～黄色
InChI: InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
InChIKey: IZPYBIJFRFWRPR-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)C=CC=C1

化学的性質

化学的特性Colorless liquid

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)

Aggregated GHS information provided per 41 reports by companies from 4 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用Pyrrole-1-carboxylic Acid tert-Butyl Ester is an intermediate in the synthesis of pyrrole derived anti-cancer Agent.

一般的な説明N-Boc-pyrrole is an N-protected pyrrole. It undergoes Diels–Alder reaction with enantiomerically pure allene-1,3-dicarboxylates to form endo-adducts with retention in configurations at two newly generated stereogenic centers. It also undergoes cyclopropanation with methyl phenyldiazoacetate to form both monocyclopropane and dicyclopropane. Its Ir-catalyzed C-H borylation followed by cross coupling with 3-chlorothiophene to form biheterocycle has been reported.