1-tert-ブトキシカルボニル-4-メチレンピペリジン

1-Boc-4-Methylenepiperidine

HCID 2756808CAS 159635-49-1

部分構造検索類似構造を探す

基本情報

標準SMILES: C=C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: PDTZMULNKGUIEJ-UHFFFAOYSA-N
分子式: C11H19NO2
平均分子量: 197.27 g/mol
単同位体質量: 197.14157885

名称と識別子

優先名称: 1-Boc-4-Methylenepiperidine
IUPAC: tert-butyl 4-methylidenepiperidine-1-carboxylate
現地名: 1-tert-ブトキシカルボニル-4-メチレンピペリジン
英語名: tert-Butyl 4-methylenepiperidine-1-carboxylate
分子式: C11H19NO2
分子量: 197.27

名称と別名

1-boc-4-methylenepiperidineRefChem:430100639-305-4159635-49-1tert-butyl 4-methylenepiperidine-1-carboxylate1-N-Boc-4-methylenepiperidinen-boc-4-methylenepiperidinetert-butyl 4-methylidenepiperidine-1-carboxylate1-N-Boc-4-methylene-piperidineMFCD016325221-tert-Butoxycarbonyl-4-methylenepiperidine1-PIPERIDINECARBOXYLIC ACID, 4-METHYLENE-, 1,1-DIMETHYLETHYL ESTER

名称をさらに表示

1-tert-ブトキシカルボニル-4-メチレンピペリジン1-Boc-4-メチレンピペリジン4-メチレンピペリジン-1-カルボン酸 tert-ブチル1-N-BOC-4-メチレンピペリジンN-BOC-4-メチレンピペリジン4-METHYenepiperidineN-Boc-4-MethyL1-Boc-4-Methylenepip1-Boc-4-methylenepiperidin

4-methylenepiperidine-1-carboxylic acid tert-butyl estertert-butyl 4-methylenepiperidinecarboxylate4-methylene-piperidine-1-carboxylic acid tert-butyl esterboc-4-methylenepiperidine1-Boc-4-methylene piperidineSCHEMBL1372971-Boc-4-(methylene)piperidineSCHEMBL8243744

データベース識別子

CAS: 159635-49-1
PubChem CID: 2756808
DTXSID: DTXSID90373553
EC Number: 639-305-4
Nikkaji: J746.716H

物性

構造計算による物性

XLogP: 1.9
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: 14
形式電荷: 0
複雑度: 230

物理化学的性質

沸点: 80 °C/1mmHg · 80°C/1mmHg(lit.)
比重(密度): 1 g/ml · 1g/ml
屈折率: 1.463 to · 1.4630 to 1.4670
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: liquid
酸解離定数(Pka): -1.41 · -1.41±0.20(Predicted)
色: Clear, colourless
InChI: InChI=1S/C11H19NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h1,5-8H2,2-4H3
InChIKey: PDTZMULNKGUIEJ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=C)CC1
CAS データベース: 159635 · 159635-49-1(CAS DataBase Reference)

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 7 reports by companies from 6 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

hs_code: 2933399990
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野

使用tert-Butyl 4-Methylenepiperidine-1-carboxylate is a useful reagent for the design of anion exchange membranes (AEMs) and ionomers for use in storage devices such as fuel cells and batteries.