CAS 141642-82-2 1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate (HCID 4436570)

部分構造検索類似構造を探す

基本情報

CAS: 141642-82-2
標準SMILES: CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O
InChIKey: FGOJCPKOOGIRPA-UHFFFAOYSA-N
分子式: C14H23NO5
平均分子量: 285.34 g/mol
単同位体質量: 285.15762284

概要

1-Tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate is a member of azepanes.

名称と識別子

優先名称: 1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
IUPAC: 1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate
英語名: Ethyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylate
分子式: C14H23NO5
分子量: 285.34

名称と別名

141642-82-21-tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylateDTXSID80403277RefChem:235349DTXCID00354131829-191-6Ethyl 1-Boc-5-oxoazepane-4-carboxylateEthyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylateMFCD03788451TERT-BUTYL 4-(ETHOXYCARBONYL)-5-OXOAZEPANE-1-CARBOXYLATE1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate1-(tert-butyl) 4-ethyl 5-oxoazepane-1,4-dicarboxylate

名称をさらに表示

Ethyl 1- Boc-5-oxoazepane-4-carboxylateEthyl 1-Boc-5-oxoazepane-4-carboxylate 95%1-Boc-5-oxyazacycloheptylalkane-4-ethyl formate1-TERT-BUTYL 4-ETHYL-5-OXOAZEPANE-1,4-DICARBOXYLATEETHYL-1-BOC-OXO-HEXA-HYDRO-1H-AZEPINE-4-CARBOXYLATEEthyl 1-Boc-5-oxo-hexanydro-1H-azepine-4-carboxylate

1H-Azepine-1,4-dicarboxylic acid, hexahydro-5-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester5-Oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester1-methyl esterSCHEMBL183757CHEBI:230659FGOJCPKOOGIRPA-UHFFFAOYSA-N1-Boc-5-ethoxycarbonylazepam-4-oneAKOS015836969

物性

構造計算による物性

XLogP: 1.4
極性表面積: 72.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 20
形式電荷: 0
複雑度: 386

物理化学的性質

沸点: 380.8 · 380.8±42.0 °C(Predicted)
比重(密度): 1.127 · 1.127±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 11.41 · 11.41±0.20(Predicted)
InChI: InChI=1S/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey: FGOJCPKOOGIRPA-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(C(OCC)=O)CC1

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2933998090

化学と産業

応用分野

使用Ethyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylate was used in the study of synthesis and study of selective 5-HT2C receptor agonist and its activity, and structure-activity relationship of pyrimido[4,5-d]azepines.