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359435-41-9 molecular structure
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1-ethyl-5-(pyridin-3-yl)pyrrolidin-2-one

ChemBase ID: 168697
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
c1(cccnc1)C1N(C(=O)CC1)CC
Canonical SMILES:
CCN1C(=O)CCC1c1cccnc1
InChI:
InChI=1S/C11H14N2O/c1-2-13-10(5-6-11(13)14)9-4-3-7-12-8-9/h3-4,7-8,10H,2,5-6H2,1H3
InChIKey:
QRIXADPHKWJYSA-UHFFFAOYSA-N

Cite this record

CBID:168697 http://www.chembase.cn/molecule-168697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-5-(pyridin-3-yl)pyrrolidin-2-one
IUPAC Traditional name
1-ethyl-5-(pyridin-3-yl)pyrrolidin-2-one
Synonyms
1-Ethyl-5-(3-pyridinyl)-2-pyrrolidinone
(R,S)-N-Ethyl Norcotinine
CAS Number
359435-41-9
PubChem SID
162262829
PubChem CID
3485102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E925200 external link Add to cart
PubChem 3485102 external link
Data Source Data ID Price
TRC
E925200 external link Add to cart Please log in.
Data Source Data ID
PubChem 3485102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4988571  LogD (pH = 7.4) 0.5664896 
Log P 0.5674425  Molar Refractivity 54.0291 cm3
Polarizability 20.951908 Å3 Polar Surface Area 33.2 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Water expand Show data source
Apperance
Light Yellow Oil or Low Melting Point Solid expand Show data source
Melting Point
36-38°C expand Show data source
Boiling Point
122-125°C/0.013Torr expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere 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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