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159153-39-6 molecular structure
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ethyl 3-(6-chloropyridin-3-yl)prop-2-enoate

ChemBase ID: 800427
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
C(=O)(OCC)C=Cc1cnc(cc1)Cl
Canonical SMILES:
CCOC(=O)C=Cc1ccc(nc1)Cl
InChI:
InChI=1S/C10H10ClNO2/c1-2-14-10(13)6-4-8-3-5-9(11)12-7-8/h3-7H,2H2,1H3
InChIKey:
FHRIBCCVJCCJCZ-UHFFFAOYSA-N

Cite this record

CBID:800427 http://www.chembase.cn/molecule-800427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(6-chloropyridin-3-yl)prop-2-enoate
IUPAC Traditional name
ethyl 3-(6-chloropyridin-3-yl)prop-2-enoate
Synonyms
3-(6-Chloro-pyridin-3-yl)-acrylic acid ethyl ester
CAS Number
159153-39-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4786627  LogD (pH = 7.4) 2.4786708 
Log P 2.478671  Molar Refractivity 56.2868 cm3
Polarizability 21.183483 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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