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848133-35-7 molecular structure
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4-(dimethylamino)but-2-enoic acid hydrochloride

ChemBase ID: 69474
Molecular Formular: C6H12ClNO2
Molecular Mass: 165.61798
Monoisotopic Mass: 165.05565631
SMILES and InChIs

SMILES:
C(=O)(/C=C/CN(C)C)O.Cl
Canonical SMILES:
CN(C/C=C/C(=O)O)C.Cl
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

Cite this record

CBID:69474 http://www.chembase.cn/molecule-69474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dimethylamino)but-2-enoic acid hydrochloride
(2E)-4-(dimethylamino)but-2-enoic acid hydrochloride
IUPAC Traditional name
4-(dimethylamino)but-2-enoic acid hydrochloride
(2E)-4-(dimethylamino)but-2-enoic acid hydrochloride
Synonyms
4-Dimethylamino crotonic acid hydrochloride
4-(Dimethylamino)-2-butenoic acid hydrochloride
trans-4-Dimethylaminocrotonic acid hydrochloride
(E)-4-(Dimethylamino)but-2-enoic Acid Hydrochloride
(E)-4-(Dimethylamino)-2-butenoic Acid Hydrochloride
trans 4-Dimethylaminocrotonic Acid Hydrochloride
4-(dimethylamino)but-2-enoic acid hydrochloride
CAS Number
848133-35-7
98548-81-3
MDL Number
MFCD03695466
PubChem SID
162035200
PubChem CID
45358758

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7334747  H Acceptors
H Donor LogD (pH = 5.5) -2.4276114 
LogD (pH = 7.4) -2.380049  Log P -2.3762531 
Molar Refractivity 36.4664 cm3 Polarizability 13.588985 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
142-146°C expand Show data source
155 - 157°C expand Show data source
157-162 °C expand Show data source
Hydrophobicity(logP)
-2.007 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H11NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 735299 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - D446630 external link
Reagent used in the preparation of tyrosine kinase inhibiting antitumor agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Michalczyk, A., et al.: Bioorg. Med. Chem., 16, 3482 (2008)
  • • Sos, M., et al.: Canc. Res., 70, 868 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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