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14205-46-0 molecular structure
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propan-2-yl (2E)-3-aminobut-2-enoate

ChemBase ID: 171859
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
C(=C(\N)/C)/C(=O)OC(C)C
Canonical SMILES:
CC(OC(=O)/C=C(/N)\C)C
InChI:
InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3/b6-4+
InChIKey:
YCKAGGHNUHZKCL-GQCTYLIASA-N

Cite this record

CBID:171859 http://www.chembase.cn/molecule-171859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl (2E)-3-aminobut-2-enoate
IUPAC Traditional name
isopropyl (2E)-3-aminobut-2-enoate
Synonyms
Isopropyl 3-Amino-2-butenoate
3-Aminocrotonic Acid Isopropyl Ester
Isopropyl 3-Aminocrotonate
CAS Number
14205-46-0
PubChem SID
164227769
PubChem CID
5778885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I824030 external link Add to cart
PubChem 5778885 external link
Data Source Data ID Price
TRC
I824030 external link Add to cart Please log in.
Data Source Data ID
PubChem 5778885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.49667132  LogD (pH = 7.4) 0.5298636 
Log P 0.53030366  Molar Refractivity 40.6822 cm3
Polarizability 15.291478 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Liquid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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