ContaminantDB: N-(2,6-dimethylphenyl)pyridine-2-carboxamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:26:00 UTC

Update Date

2016-11-09 01:23:10 UTC

Accession Number

CHEM044629

Identification

Common Name

N-(2,6-dimethylphenyl)pyridine-2-carboxamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2,6-Dimethylphenyl)pyridine-2-carboximidate	Generator

Chemical Formula

C₁₄H₁₄N₂O

Average Molecular Mass

226.279 g/mol

Monoisotopic Mass

226.111 g/mol

CAS Registry Number

39627-98-0

IUPAC Name

N-(2,6-dimethylphenyl)pyridine-2-carboximidic acid

Traditional Name

N-(2,6-dimethylphenyl)pyridine-2-carboximidic acid

SMILES

CC1=CC=CC(C)=C1N=C(O)C1=CC=CC=N1

InChI Identifier

InChI=1S/C14H14N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h3-9H,1-2H3,(H,16,17)

InChI Key

SHZDEASIMRREIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
Pyridinecarboxamide
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
M-xylene
Xylene
Pyridine
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen 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	0.051 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	0.62	ChemAxon
pKa (Strongest Basic)	5.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.9 m³·mol⁻¹	ChemAxon
Polarizability	25.01 Å³	ChemAxon
Number of Rings	2	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	splash10-00b9-0790000000-b874bbbeea91adcf2da2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-9ec758d03076c4cdc12e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kml-9800000000-eb00f15bb400d478e87c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-1e016091e223c96c5361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-2960000000-3a49d057db056b4be797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gk9-4900000000-84e2f0b21b0c1725ed56	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

3084749

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

N-(2,6-dimethylphenyl)pyridine-2-carboxamide (CHEM044629)

Structure for CHEM044629: N-(2,6-dimethylphenyl)pyridine-2-carboxamide