CAS 95629-02-0 Ethyl 3-bromo-4-oxopiperidine-1-carboxylate (HCID 13799628)

基本情報

CAS: 95629-02-0
標準SMILES: CCOC(=O)N1CCC(=O)C(Br)C1
InChIKey: DVJZXYGZKFZHQX-UHFFFAOYSA-N
分子式: C8H12BrNO3
平均分子量: 250.09 g/mol
単同位体質量: 249.00006

名称と識別子

優先名称: Ethyl 3-bromo-4-oxopiperidine-1-carboxylate
IUPAC: ethyl 3-bromo-4-oxopiperidine-1-carboxylate
英語名: 3-Bromo-4-oxo-piperidine-1-carboxylic acid ethyl ester
分子式: C8H12BrNO3
分子量: 250.09

名称と別名

95629-02-0ethyl 3-bromo-4-oxopiperidine-1-carboxylateDTXSID70549830RefChem:343352DTXCID80500614Ethyl 3-bromo-4-oxo-piperidine-1-carboxylate3-bromo-4-oxo-piperidine-1-carboxylic acid ethyl esterMFCD067962181-carbethoxy-3-bromo-4-piperidone1-PIPERIDINECARBOXYLIC ACID, 3-BROMO-4-OXO-, ETHYL ESTER3-bromo-4-oxo-1-ethoxycarbonyl-piperidineethyl 3-bromo-4-oxo-1-piperidinecarboxylate

名称をさらに表示

1CARBETHOXY-3-BROMO-4-PIPERIDONE1CARBETHOXY-3-BRONO-4-PIPERIDONEN-Carboethoxy-3-Bromo-4-Piperidone3-bromo-2-ethyl-4-oxo-1-piperidinecarboxylate3-Bromo-4-oxo-piperidine-1-caroboxylic acid ethyl ester

SCHEMBL160444ETHYL3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLATEDVJZXYGZKFZHQX-UHFFFAOYSA-NAKOS015897837AB29360FB56521DS-13082DB-080317

データベース識別子

CAS: 95629-02-0
PubChem CID: 13799628
DTXSID: DTXSID70549830
EC Number: 675-933-5

物性

構造計算による物性

XLogP: 0.8
極性表面積: 46.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 219

物理化学的性質

沸点: 320.2 · 320.2±42.0 °C(Predicted)
比重(密度): 1.539 · 1.539±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -3.35 · -3.35±0.40(Predicted)
外見: solid
InChI: 1S/C8H12BrNO3/c1-2-13-8(12)10-4-3-7(11)6(9)5-10/h6H,2-5H2,1H3
InChIKey: DVJZXYGZKFZHQX-UHFFFAOYSA-N
SMILES: CCOC(N1CCC(C(C1)Br)=O)=O

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.