(2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride
Grundinformationen
- CAS
848133-35-7- Standard-SMILES
CN(C)C/C=C/C(=O)O.Cl- InChIKey
UUHNQHFOIVLAQX-BJILWQEISA-N- Summenformel
- C6H12ClNO2
- Durchschnittliche Molmasse
- 165,62 g/mol
- Monoisotopische Masse
- 165,0556563
Namen und Bezeichner
- Bevorzugter Name
- (2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride
- IUPAC
- (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
- Englischer Name
- trans-4-Dimethylaminocrotonic acid hydrochloride
- Summenformel
- C6H12ClNO2
- Molmasse
- 165.62
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
848133-35-7、98548-81-3- PubChem CID
- 45358758
- DTXSID
DTXSID101347107- UNII
- ZRA8B68TND
- EC Number
- 617-631-8、619-362-1
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 118
Physikochemische Eigenschaften
- Schmelzpunkt
- 162 °C · 162 °C
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- 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 Datenbank
- 848133 · 848133-35-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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]
Gefahrenhinweise
Hazard Classes and Categories
Eye Irrit. 2 (100%)
Skin Corr. 1B (57.1%)
Sicherheitsdaten
- hs_code
- 2922498590
Chemie und Industrie
Anwendungen
Beschreibungtrans-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.
Verwendentrans 4-Dimethylaminocrotonic acid HCl is a reagent used in the preparation of tyrosine kinase inhibiting antitumor agents.
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