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551950-41-5 molecular structure
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ethyl 3-(2-chloropyridin-4-yl)prop-2-enoate

ChemBase ID: 812390
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
C(=O)(OCC)C=Cc1cc(ncc1)Cl
Canonical SMILES:
CCOC(=O)C=Cc1ccnc(c1)Cl
InChI:
InChI=1S/C10H10ClNO2/c1-2-14-10(13)4-3-8-5-6-12-9(11)7-8/h3-7H,2H2,1H3
InChIKey:
CVPOUFVXENKYKW-UHFFFAOYSA-N

Cite this record

CBID:812390 http://www.chembase.cn/molecule-812390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2-chloropyridin-4-yl)prop-2-enoate
IUPAC Traditional name
ethyl 3-(2-chloropyridin-4-yl)prop-2-enoate
Synonyms
3-(2-CHLORO-PYRIDIN-4-YL)-ACRYLIC ACID ETHYL ESTER
CAS Number
551950-41-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32429 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32429 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4786522  LogD (pH = 7.4) 2.4786708 
Log P 2.478671  Molar Refractivity 56.2868 cm3
Polarizability 21.184448 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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