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1189654-25-8 molecular structure
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ethyl 2-(5-ethylpyridin-2-yl)(2H2)acetate

ChemBase ID: 168570
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
c1(cnc(cc1)CC(=O)OCC)CC
Canonical SMILES:
CCOC(=O)Cc1ccc(cn1)CC
InChI:
InChI=1S/C11H15NO2/c1-3-9-5-6-10(12-8-9)7-11(13)14-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKey:
GNXRZBGHRCPLKI-UHFFFAOYSA-N

Cite this record

CBID:168570 http://www.chembase.cn/molecule-168570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(5-ethylpyridin-2-yl)(2H2)acetate
IUPAC Traditional name
ethyl 2-(5-ethylpyridin-2-yl)(2H2)acetate
Synonyms
(5-Ethyl-pyridin-2-yl)-acetic Acid-d2 Ethyl Ester
5-Ethyl-2-pyridineacetic Acid Ethyl Ester
Ethyl (5-Ethyl-2-pyridinyl)-1,1-d2-acetate
CAS Number
1189654-25-8
PubChem SID
162262702
PubChem CID
45039206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E917907 external link Add to cart
PubChem 45039206 external link
Data Source Data ID Price
TRC
E917907 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1706543  LogD (pH = 7.4) 2.2389145 
Log P 2.239864  Molar Refractivity 53.9966 cm3
Polarizability 21.16372 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)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Brown Liquid expand Show data source
Boiling Point
95-105°C/1Torr expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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