ContaminantDB: 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:05:01 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009441

Identification

Common Name

2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,3-Dimethyl 5-methylpyridine-2,3-dicarboxylic acid	Generator

Chemical Formula

C₁₀H₁₁NO₄

Average Molecular Mass

209.201 g/mol

Monoisotopic Mass

209.069 g/mol

CAS Registry Number

112110-16-4

IUPAC Name

2,3-dimethyl 5-methylpyridine-2,3-dicarboxylate

Traditional Name

2,3-dimethyl 5-methylpyridine-2,3-dicarboxylate

SMILES

COC(=O)C1=C(N=CC(C)=C1)C(=O)OC

InChI Identifier

InChI=1S/C10H11NO4/c1-6-4-7(9(12)14-2)8(11-5-6)10(13)15-3/h4-5H,1-3H3

InChI Key

MKOJTLPEGLTEFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

5-alkyl-2-carboxypyrimidines

Alternative Parents

Substituents

5-alkyl-2-carboxypyrimidine
Methylpyridine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	12.2 g/L	ALOGPS
logP	0.81	ALOGPS
logP	1.46	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	1.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.62 m³·mol⁻¹	ChemAxon
Polarizability	20.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0590000000-3c7f5c673fdcc4066047	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0960000000-1ea48446c53b618759b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-1900000000-af79722dceace8bf8c37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0490000000-796c9f98a6d2126c9dde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0960000000-b5368b4f170b67c14f05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9400000000-4c31a2097b91c5c92ca5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11745869

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester (CHEM009441)

Structure for CHEM009441: 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester