Bromopinacolone (HCID 21642)

概要

active-site directed covalent acetylcholinesterase inhib

名称と識別子

優先名称: Bromopinacolone
IUPAC: 1-bromo-3,3-dimethylbutan-2-one
現地名: 1-ブロモ-3,3-ジメチル-2-ブタノン
英語名: 1-Bromopinacolone
分子式: C6H11BrO
分子量: 179.05

名称と別名

1-Bromopinacolone5469-26-1Bromopinacolone1-Bromo-3,3-dimethyl-2-butanone1-BromopinacolinBromomethyl tert-butyl ketonePivaloylmethyl bromidetert-Butyl bromomethyl ketone2-BUTANONE, 1-BROMO-3,3-DIMETHYL-FU9GTL96KB1-bromo-2-pinacoloneNSC-25307

名称をさらに表示

1-ブロモ-3,3-ジメチル-2-ブタノンピバロイルメチルブロミド1-ブロモピナコロンブロモメチルtert-ブチルケトンブロモピナコロンtert-ブチル(ブロモメチル)ケトン2-オキソ-3,3-ジメチルブチルブロミド1-ブロモ-3,3-ジメチルブタン-2-オン1-ブロモピナコリンブロモメチル tert-ブチルケトン1‐ブロモピナコロン1-ブロモピナコロン, 97+%DK8171-bromone1-BromopicoloneAKOS BBS-00003851

DTXSID50203145RefChem:75179DTXCID50125636226-794-01-Bromo-3,3-dimethylbutan-2-oneBromopinacolin1-Bromo-3,3-DiMethyl-Butan-2-Oneomega- Brompinakolin

データベース識別子

CAS: 5469-26-1
PubChem CID: 21642
DTXSID: DTXSID50203145
UNII: FU9GTL96KB
EC Number: 226-794-0
Nikkaji: J138.325F

物性

構造計算による物性

XLogP: 2.1
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 91.2

物理化学的性質

融点: -10 °C · -10 °C (lit.)
沸点: 188 · 188-194 °C (lit.)
比重(密度): 1.331 g/mL · 1.331 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.466(lit.)
闪点: 195 °F · 195 °F
貯蔵温度: -20 °C · -20°C
溶解性: クロロホルム、メタノール
外見: 液体
色: 澄んだ淡黄色～黄褐色
水溶解度: 水に不溶。
BRN: 506485 · 506485
InChI: InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N
SMILES: C(Br)C(=O)C(C)(C)C
CAS データベース: 5469 · 5469-26-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Butanone, 1-bromo-3,3-dimethyl-(5469-26-1)

化学的性質

化学的特性clear pale yellow to yellow-brownish liquid

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information1-Bromo-3,3-dimethylbutan-2-butanone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 8-10-21
wgk: 3
rtecs: EL7010000
ridadr: 1224
hs_code: 29147000
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi,F
hazard_note: Irritant/Flammable
safety_code: 26-37/39
hazard_class: 3.2
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用1-Bromopinacolone is used as an iIntermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.

一般的な説明1-Bromopinacolone is an α-bromoketone-aldehyde. Coupling of 1-bromopinacolone with various aldehyde electrophiles catalyzed by SmI2 has been reported. It acts as reversible competitive inhibitor for acetylcholinesterase, during hydrolysis of acetylcholine.