Basic information
- CAS
848133-35-7- Standard SMILES
CN(C)C/C=C/C(=O)O.Cl- InChIKey
UUHNQHFOIVLAQX-BJILWQEISA-N- Molecular formula
- C6H12ClNO2
- Average molar mass
- 165.62 g/mol
- Monoisotopic mass
- 165.0556563
Names & identifiers
- Preferred name
- (2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride
- IUPAC
- (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
- English name
- trans-4-Dimethylaminocrotonic acid hydrochloride
- Molecular formula
- C6H12ClNO2
- Molecular weight
- 165.62
Names & synonyms
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
Show more names
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
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 118
Physicochemical properties
- Melting point
- 162 °C · 162 °C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- 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 DataBase Reference
- 848133 · 848133-35-7(CAS DataBase Reference)
- FDA UNII
- 8 B68TND · ZRA8B68TND
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- HS Code
- 2922498590 · 2922498590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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]
Hazard information
Hazard Classes and Categories
Eye Irrit. 2 (100%)
Skin Corr. 1B (57.1%)
Safety data
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Descriptiontrans-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.
Usestrans 4-Dimethylaminocrotonic acid HCl is a reagent used in the preparation of tyrosine kinase inhibiting antitumor agents.
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海恩氟佳科技有限公司15800445152 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
安庆奇创药业有限公司18061456370
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海星酶生物科技有限公司18112588827
Related reactions
68 records
Compound notes
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