Home > Compound List > Compound details
4591-56-4 molecular structure
click picture or here to close

3,5-diethyl pyridine-3,5-dicarboxylate

ChemBase ID: 796619
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
n1cc(cc(c1)C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cncc(c1)C(=O)OCC
InChI:
InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-9(7-12-6-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
InChIKey:
PGGQCHVPWSXPSI-UHFFFAOYSA-N

Cite this record

CBID:796619 http://www.chembase.cn/molecule-796619.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-diethyl pyridine-3,5-dicarboxylate
IUPAC Traditional name
3,5-diethyl pyridine-3,5-dicarboxylate
Synonyms
Diethyl pyridine-3,5-dicarboxylate
CAS Number
4591-56-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3640 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3640 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) 1.4761124  LogD (pH = 7.4) 1.4761429 
Log P 1.4761432  Molar Refractivity 57.4489 cm3
Polarizability 22.014324 Å3 Polar Surface Area 65.49 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle