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24489-96-1 molecular structure
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ethyl (2E)-3-(pyridin-4-yl)prop-2-enoate

ChemBase ID: 51348
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
C(=C\c1ccncc1)/C(=O)OCC
Canonical SMILES:
CCOC(=O)/C=C/c1ccncc1
InChI:
InChI=1S/C10H11NO2/c1-2-13-10(12)4-3-9-5-7-11-8-6-9/h3-8H,2H2,1H3/b4-3+
InChIKey:
ABZPCWYIRGIXJP-ONEGZZNKSA-N

Cite this record

CBID:51348 http://www.chembase.cn/molecule-51348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-3-(pyridin-4-yl)prop-2-enoate
IUPAC Traditional name
ethyl (2E)-3-(pyridin-4-yl)prop-2-enoate
Synonyms
Ethyl (E)-3-(4-pyridinyl)-2-propenoate
CAS Number
24489-96-1
MDL Number
MFCD07778427
PubChem SID
162056111
PubChem CID
10352231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10352231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5360177  LogD (pH = 7.4) 1.6526753 
Log P 1.6544492  Molar Refractivity 50.4207 cm3
Polarizability 19.229458 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62 - 64 °C expand Show data source
62-64°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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