1-(tert-ブトキシカルボニル)-4-ピペリジンカルボン酸エチル

1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate

HCID 2758812

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基本情報

CAS: 142851-03-4
標準SMILES: CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: MYHJCTUTPIKNAT-UHFFFAOYSA-N
分子式: C13H23NO4
平均分子量: 257.33 g/mol
単同位体質量: 257.16270822

名称と識別子

優先名称: 1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
IUPAC: 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate
現地名: 1-(tert-ブトキシカルボニル)-4-ピペリジンカルボン酸エチル
英語名: Ethyl N-Boc-piperidine-4-carboxylate
分子式: C13H23NO4
分子量: 257.33

名称と別名

1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylateRefChem:436668629-436-5142851-03-4Ethyl N-Boc-piperidine-4-carboxylateethyl n-boc-4-piperidinecarboxylateMFCD017639981-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate1-boc-piperidine-4-carboxylic acid ethyl ester1,4-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 4-ethyl esterEthyl 1-tert-Butoxycarbonylpiperidine-4-carboxylateEthyl 1-(tert-butoxycarbonyl)-4-piperidinecarboxylate

名称をさらに表示

1-(tert-ブトキシカルボニル)-4-ピペリジンカルボン酸エチル1-Boc-4-ピペリジンカルボン酸エチルピペリジン-1,4-ジカルボン酸1-tert-ブチル4-エチルN‐BOC‐ピペリジン‐4‐カルボン酸エチル1-BOC-ピペリジン-4-カルボン酸エチル1-TERT-ブトキシカルボニルピペリジン-4-カルボン酸エチルN-BOC-ピペリジン-4-カルボン酸エチルエチル N-BOC-ピペリジン-4-カルボキシラートN-BOC-4-CARBETHOXY PIPERIDINEEthyl-N-BOC-4-Piperidine-4-CarboxylatecalboxylateBUTTPARK 153\33-501-Boc-piperidine-4-carboxyL

Ethyl 1-(tert-Butyloxycarbonyl)isonipecotate1-boc-isonipecotic acid ethyl esterO1-tert-butyl O4-ethyl piperidine-1,4-dicarboxylate1-(tert-butyl) 4-ethyl piperidine-1,4-dicarboxylate1-(1,1-dimethylethyl) 4-ethyl 1,4-piperidinedicarboxylateethyl n-boc-isonipecotatePiperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl esterethyl 1-boc-piperidine-4-carboxylate

データベース識別子

CAS: 142851-03-4
PubChem CID: 2758812
DTXSID: DTXSID20374497
ChEMBL: CHEMBL3181993
UNII: 5G4JM9GPU2
EC Number: 629-436-5
Nikkaji: J1.745.648B

物性

構造計算による物性

XLogP: 1.8
極性表面積: 55.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 18
形式電荷: 0
複雑度: 301

物理化学的性質

沸点: 120 · 120-135 °C/0.5 mmHg
比重(密度): 1.046 g/mL · 1.046 g/mL at 25 °C
屈折率: 20 · n20/D 1.458
闪点: 230 °F · >230 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム、酢酸エチル
酸解離定数(Pka): -2.23 · -2.23±0.40(Predicted)
外見: 液体
色: 無色透明～淡黄色
InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKey: MYHJCTUTPIKNAT-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(OCC)=O)CC1
CAS データベース: 142851 · 142851-03-4(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 · 5 件

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 46 reports by companies from 9 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 (89.1%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 22-37/38-41
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用Ethyl N-Boc-piperidine-4-carboxylate is used as a reagent to synthesize 3-amino-1-(5-indanyloxy)-2-propanol derivatives as sodium channel blockers to treat stroke patients. Ethyl N-Boc-piperidine-4-carboxylate is also used as a reagent to prepare inhibitors of tumour necrosis factor alpha-converting enzyme.