Diethyl pyridine-3,5-dicarboxylate
PubChem CID
78340
Structure
Molecular Formula
Synonyms
- Diethyl pyridine-3,5-dicarboxylate
- 4591-56-4
- diethyl 3,5-pyridinedicarboxylate
- 3,5-Pyridinedicarboxylic acid, diethyl ester
- pyridine-3,5-dicarboxylic acid diethyl ester
Molecular Weight
223.22 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Chemical Structure Depiction
diethyl pyridine-3,5-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PGGQCHVPWSXPSI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCOC(=O)C1=CC(=CN=C1)C(=O)OCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H13NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Diethyl pyridine-3,5-dicarboxylate
- 4591-56-4
- diethyl 3,5-pyridinedicarboxylate
- 3,5-Pyridinedicarboxylic acid, diethyl ester
- pyridine-3,5-dicarboxylic acid diethyl ester
- MFCD00085755
- 3,5-diethyl pyridine-3,5-dicarboxylate
- EINECS 224-982-7
- NSC165814
- Pyridine-3,5-dicarboxylic diethyl ester
- 3,5-Pyridinedicarboxylic Acid Diethyl Ester
- Maybridge3_003224
- Oprea1_765188
- 3,5-diethoxycarbonyl pyridine
- SCHEMBL277284
- DTXSID20196656
- HMS1440C12
- Diethyl-3,5-pyridine dicarboxylate
- AKOS015843520
- CCG-250389
- NSC 165814
- NSC-165814
- IDI1_014611
- AS-15647
- SY051285
- DB-070696
- CS-0151775
- D4596
- NS00031565
- AE-641/00012053
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
223.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
223.08445790 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
223.08445790 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
65.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
230
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PGGQCHVPWSXPSI-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/3,5-Pyridinedicarboxylic acid, 3,5-diethyl esterhttps://commonchemistry.cas.org/detail?cas_rn=4591-56-4
- ChemIDplusDiethyl pyridine-3,5-dicarboxylatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0004591564ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxDiethyl pyridine-3,5-dicarboxylatehttps://comptox.epa.gov/dashboard/DTXSID20196656CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-noticeDiethyl pyridine-3,5-dicarboxylatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.022.712
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase3,5-pyridinedicarboxylic acid, diethyl esterhttps://spectrabase.com/spectrum/4aBtCB4GaN43,5-PYRIDINEDICARBOXYLIC ACID, DIETHYL ESTERhttps://spectrabase.com/spectrum/L4QZCEeCpar
- Springer Nature
- WikidataDiethyl pyridine-3,5-dicarboxylatehttps://www.wikidata.org/wiki/Q72462164
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403535688https://pubchem.ncbi.nlm.nih.gov/substance/403535688
CONTENTS