1-tert-ブトキシカルボニルピロリジン

N-Boc-pyrrolidine

HCID 643455CAS 86953-79-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)N1CCCC1
InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N
分子式: C9H17NO2
平均分子量: 171.24 g/mol
単同位体質量: 171.12592878

概要

structure in first source

名称と識別子

優先名称: N-Boc-pyrrolidine
IUPAC: tert-butyl pyrrolidine-1-carboxylate
現地名: 1-tert-ブトキシカルボニルピロリジン
英語名: 1-Boc-Pyrrolidine
分子式: C9H17NO2
分子量: 171.24

名称と別名

N-Boc-pyrrolidineRefChem:436575N-butyloxycarbonyl-pyrrolidine1-Boc-Pyrrolidine86953-79-9tert-butyl pyrrolidine-1-carboxylatepyrrolidine-1-carboxylic acid tert-butyl estertert-Butyl 1-pyrrolidinecarboxylateMFCD00216581Boc-pyrrolidinen-tert-butoxycarbonylpyrrolidine1-tert-Butoxycarbonylpyrrolidine

名称をさらに表示

1-tert-ブトキシカルボニルピロリジン1-Boc-ピロリジン1-ピロリジンカルボン酸 tert-ブチルN‐BOC‐ピロリジンピロリジン-1-カルボン酸TERT-ブチル1-Boc-ピロリジン, 98%Ｎ-Boc-ピロリジンN-BocNT 0186N-1-BOC-PyrrolidoneN-T-BOC-PYRROLIDINEN-T-Boc-PyrrolidoneN-Boc-pyrrolidine 97%1-Boc-pyrrolidine,96%

tert-butylpyrrolidine-1-carboxylateN-(tert-butoxycarbonyl) pyrrolidineAC-26602SY0191951-pyrrolidinecarboxylic acid tert-butyl esterB39711-pyrrolidinecarboxylic acid, 1,1-dimethylethyl estertert-Butyl pyrrolidine-1-carboxylate;N-tert-Butoxycarbonylpyrrolidine

データベース識別子

CAS: 86953-79-9
PubChem CID: 643455
DTXSID: DTXSID60349184
EC Number: 617-940-8、919-416-7
Nikkaji: J525.539B

物性

構造計算による物性

XLogP: 1.6
極性表面積: 29.5 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: 80 °C/0.2 · 80 °C/0.2 mmHg (lit.)
比重(密度): 0.977 g/mL · 0.977 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.449(lit.)
闪点: 187 °F · 187 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 油
酸解離定数(Pka): -1.28 · -1.28±0.20(Predicted)
色: 無色透明
BRN: 4664750 · 4664750
InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1
CAS データベース: 86953 · 86953-79-9(CAS DataBase Reference)

化学的性質

化学的特性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
ridadr: NA 1993 / PGIII
hs_code: 29339900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
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1-Boc-pyrrolidine is a boc-protected cyclic amine used as a building block in the preparation of diastereomers by usually undergoing α'-lithiations and electrophilic substitution reactions.

一般的な説明N-Boc-pyrrolidine is an N-substituted pyrrolidine. It is reported that the reactivity of N-Boc-pyrrolidine towards C-H insertion reaction is 2000 times more than cyclohexane. It undergoes α-arylation in the presence of a palladium catalyst with high enantioselectivity.