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1159977-49-7 molecular structure
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2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]ethyl acetate

ChemBase ID: 173588
Molecular Formular: C13H17NO4
Molecular Mass: 251.27838
Monoisotopic Mass: 251.11575803
SMILES and InChIs

SMILES:
c1(cnc(cc1)CCOC(=O)C)C1(OCCO1)C
Canonical SMILES:
CC(=O)OCCc1ccc(cn1)C1(C)OCCO1
InChI:
InChI=1S/C13H17NO4/c1-10(15)16-6-5-12-4-3-11(9-14-12)13(2)17-7-8-18-13/h3-4,9H,5-8H2,1-2H3
InChIKey:
WPTZWMHTKZOJSE-UHFFFAOYSA-N

Cite this record

CBID:173588 http://www.chembase.cn/molecule-173588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]ethyl acetate
IUPAC Traditional name
2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]ethyl acetate
Synonyms
2-[5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridyl]ethanol Acetate
5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridineethanol Acetate
CAS Number
1159977-49-7
PubChem SID
164229498
PubChem CID
46782229

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M303655 external link Add to cart
PubChem 46782229 external link
Data Source Data ID Price
TRC
M303655 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9696879  LogD (pH = 7.4) 0.9789315 
Log P 0.97905076  Molar Refractivity 64.4467 cm3
Polarizability 25.608793 Å3 Polar Surface Area 57.65 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
Methanol expand Show data source
Apperance
Yellow Oil 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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