(E)-4-(ジメチルアミノ)-2-ブテン酸塩酸塩

(2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride

HCID 45358758

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 848133-35-7
標準SMILES: CN(C)C/C=C/C(=O)O.Cl
InChIKey: UUHNQHFOIVLAQX-BJILWQEISA-N
分子式: C6H12ClNO2
平均分子量: 165.62 g/mol
単同位体質量: 165.0556563

名称と識別子

優先名称: (2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride
IUPAC: (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
現地名: (E)-4-(ジメチルアミノ)-2-ブテン酸塩酸塩
英語名: trans-4-Dimethylaminocrotonic acid hydrochloride
分子式: C6H12ClNO2
分子量: 165.62

名称と別名

4-(Dimethylamino)-2-butenoic acid hydrochloride(2E)-4-(dimethylamino)but-2-enoic acid hydrochlorideZRA8B68TND2-Butenoic acid, 4-(dimethylamino)-, hydrochloride, (2E)-(2e)-4-(dimethylamino)-2-butenoic acid hydrochloride2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1), (2E)-RefChem:396611617-631-8619-362-1848133-35-7trans-4-Dimethylaminocrotonic acid hydrochloride98548-81-3

名称をさらに表示

(E)-4-(ジメチルアミノ)-2-ブテン酸塩酸塩TRANS-4-ジメチルアミノクロトン酸塩酸塩THRX-196194Afatinib intermediate Etrans-4-Dimethylaminocrotonic(E)-4-(Dimethylamino)-2-butenoTRANS-4-DIMETHYLAMINOCROTONIC ACID HCL(E)-4-(DIMETHYLAMINO)BUT-2-ENOIC ACID HCL4-DiMethylaMino-But-2-Enoic Acid Hcl Salt(2E)-4-(Dimethylamino)but-2-enoic acid HCl

(E)-4-(Dimethylamino)But-2-Enoic Acid Hydrochloride1130155-48-44-(dimethylamino)but-2-enoic acid hydrochloride(E)-4-(Dimethylamino)but-2-enoic acid xhydrochloridetrans 4-Dimethylaminocrotonic Acid HydrochlorideMFCD03695466UNII-ZRA8B68TND(E)-4-(dimethylamino)-2-butenoic acid hydrochloride

データベース識別子

CAS: 848133-35-7、98548-81-3
PubChem CID: 45358758
DTXSID: DTXSID101347107
UNII: ZRA8B68TND
EC Number: 617-631-8、619-362-1

物性

構造計算による物性

極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 118

物理化学的性質

融点: 162 °C · 162 °C
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）、水（微量）
外見: 個体
色: ホワイトからオフホワイト
InChI: InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
InChIKey: UUHNQHFOIVLAQX-BJILWQEISA-N
SMILES: C(/CN(C)C)=C\C(=O)O.Cl
CAS データベース: 848133 · 848133-35-7(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Danger

H314 (57.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Eye Irrit. 2 (100%)

Skin Corr. 1B (57.1%)

安全データ

hs_code: 2922498590

化学と産業

応用分野 · 2 件

説明trans-4-Dimethylaminocrotonic acid hydrochloride is a very important pharmaceutical intermediate and is an essential part of the structure of the anti-tumour drugs afatinib and neratinib. It is also an important organic synthesis reagent for the preparation of novel pyrazole derivatives and 6-heterocycloalkyl quinazoline derivatives.

使用trans 4-Dimethylaminocrotonic acid HCl is a reagent used in the preparation of tyrosine kinase inhibiting antitumor agents.