CAS 123469-92-1 Ethyl 7-bromo-2,2-dimethylheptanoate (HCID 11265571)

名称と識別子

優先名称: Ethyl 7-bromo-2,2-dimethylheptanoate
IUPAC: ethyl 7-bromo-2,2-dimethylheptanoate
英語名: Ethyl 7-bromo-2,2-dimethylheptanoate
分子式: C11H21BrO2
分子量: 265.19

名称と別名

Ethyl 7-Bromo-2,2-dimethylheptanoate123469-92-1RefChem:596001987-015-4Ethyl-2,2-dimethyl-7-bromoheptanoateHeptanoic acid, 7-bromo-2,2-dimethyl-, ethyl ester7-Bromo-2,2-dimethylheptanoic acid ethyl esterMFCD27942427Ethyl 7-bromo-2,2-dimethyl-heptanoatePM7RLC2NE9SCHEMBL186818SYRIIFZUZOIRNU-UHFFFAOYSA-N

名称をさらに表示

Bempedoic Acid Impurity 9ETC-1002 intermediate 2Intermediate of bepridilBepidoic acid impurity 11Bempedoic acid intermediateBempedoic Acid Intermediates7-bromo-2,2-dimethylheptanoate

CS-M3640AKOS030573304Bempedoic Acid Intermediate Impurity 15AS-76230DA-46978SY286239F790313

データベース識別子

CAS: 123469-92-1
PubChem CID: 11265571
UNII: PM7RLC2NE9
EC Number: 987-015-4

物性

構造計算による物性

XLogP: 3.7
極性表面積: 26.3 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: 8
重原子数: 14
形式電荷: 0
複雑度: 167

物理化学的性質

沸点: 106 · 106-108 °C(Press: 0.01 Torr)
比重(密度): 1.169 · 1.169±0.06 g/cm3(Predicted)
蒸気圧: 0 · 0.0±0.6 mmHg at 25°C
屈折率: 1.463 · 1.463
闪点: 146.4 · 146.4±13.0 °C
貯蔵温度: Store at room temperature
InChI: InChI=1S/C11H21BrO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3
InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)(C)CCCCCBr
LogP: 3.92 · 3.92

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, 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

ridadr: UN2810
hs_code: 2915907098
hazard_class: 6.1

化学と産業

応用分野 · 2 件

説明Ethyl 7-bromo-2,2-dimethylheptanoate is an important raw material in the synthesis route of bepetidic acid. Bempedoic acid, whose chemical name is 8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid, also known as ETC-1002, is a new type of lipid developed by the American EsperionTherapeutic company Quality regulation small molecule drugs. As one of the company's main drug candidates, its targets are liver adenosine triphosphate-citrate lyase (ACL) and adenosine monophosphate-activated protein kinase (AMPK).

使用Ethyl-2,2-dimethyl-7-bromoheptanoate can be used as an intermediate in organic synthesis, mainly used in laboratory research and development and chemical production processes.