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14205-39-1 molecular structure
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methyl 3-aminobut-2-enoate

ChemBase ID: 69382
Molecular Formular: C5H9NO2
Molecular Mass: 115.13046
Monoisotopic Mass: 115.06332853
SMILES and InChIs

SMILES:
C(=O)(/C=C(/C)\N)OC
Canonical SMILES:
COC(=O)/C=C(\N)/C
InChI:
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
InChIKey:
XKORCTIIRYKLLG-ARJAWSKDSA-N

Cite this record

CBID:69382 http://www.chembase.cn/molecule-69382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-aminobut-2-enoate
methyl (2Z)-3-aminobut-2-enoate
IUPAC Traditional name
methyl 3-aminobut-2-enoate
methyl (2Z)-3-aminobut-2-enoate
Synonyms
METHYL-β-AMINOCROTONATE
Methyl 3-amino-2-butenoate
Methyl 3-aminocrotonate
Methyl 3-aminocrotonate
Methyl 3-aminobut-2-enoate
3-Amino-2-butenoic Acid Methyl Ester
3-Aminocrotonic Acid Methyl Ester
Methyl 3-Amino-2-butenenoate
Methyl 3-Aminocrotonoate
Methyl β-Aminocrotonate
β-Aminocrotonic Acid Methyl Ester
methyl 3-aminobut-2-enoate
3-氨基-2-丁烯酸甲酯
3-氨基巴豆酸甲酯
3-氨基丁烯酸甲酯
CAS Number
14205-39-1
EC Number
238-056-5
MDL Number
MFCD00071534
MFCD00008072
Beilstein Number
956592
PubChem SID
24847922
162035108
PubChem CID
643918

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.24307932  LogD (pH = 7.4) -0.24307932 
Log P -0.24307932  Molar Refractivity 31.5148 cm3
Polarizability 11.62605 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 19.936947 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
crystals expand Show data source
Off-White to Pale Yellow Solid expand Show data source
Melting Point
81 - 83°C expand Show data source
81.0-84.0 °C expand Show data source
81-83 °C(lit.) expand Show data source
81-83°C expand Show data source
81-85°C expand Show data source
82-84°C expand Show data source
Boiling Point
122°C/42mm expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
91°C(195°F) expand Show data source
Hydrophobicity(logP)
0.196 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
RTECS
EM9092500 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
20/22-36/37/38-43 expand Show data source
22 expand Show data source
Safety Statements
9-24-26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H319-H330 expand Show data source
H302-H332-H315-H319-H317-H335 expand Show data source
GHS Precautionary statements
P260-P284-P305 + P351 + P338-P310 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98.0-100.3% (w/w) (GC) expand Show data source
Grade
Lonza quality expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
≤1.0 % (w/w) water (Karl Fischer) expand Show data source
Linear Formula
CH3C(NH2)=CHCOOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05213529 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 688894 external link
Packaging
1 kg in poly bottle
10 kg in fiber drum
Sigma Aldrich - 129712 external link
Packaging
100, 500 g in poly bottle
Toronto Research Chemicals - M285900 external link
Nitrendipine (N490150) metabolite. The pharmacokinetics of Nitrendipine was studied in the rat and 6 major metabolites were identified.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Meyer, H., et al.: Arzneim.-Forsch., 33, 1528 (1983)
  • • Reaction with aryldiazonium salts gave, instead of the expected triazene, methyl 2-arylhydrazono-3-ketobutyrates, formed by electrophilic attack at the ɑ-carbon and hydrolysis of the resulting imine: Can. J. Chem., 73, 169 (1995).
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PATENTS

PATENTS

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INTERNET

INTERNET

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