ContaminantDB: 4-Dimethylaminopyridine

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:05:03 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009442

Identification

Common Name

4-Dimethylaminopyridine

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-DMAP	MeSH
4-Dimethylaminopyridine	MeSH

Chemical Formula

C₇H₁₀N₂

Average Molecular Mass

122.171 g/mol

Monoisotopic Mass

122.084 g/mol

CAS Registry Number

1122-58-3

IUPAC Name

N,N-dimethylpyridin-4-amine

Traditional Name

4-dimethylaminopyridine

SMILES

CN(C)C1=CC=NC=C1

InChI Identifier

InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3

InChI Key

VHYFNPMBLIVWCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyridine
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
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	525 g/L	ALOGPS
logP	1.36	ALOGPS
logP	0.86	ChemAxon
logS	0.63	ALOGPS
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.33 m³·mol⁻¹	ChemAxon
Polarizability	13.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9800000000-2dfbdbd512c001f94ffb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 8V, positive	splash10-00di-0900000000-8f55626aef827e90a653	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 15V, positive	splash10-00di-0900000000-1a1c321643f2645d5919	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-00di-0900000000-8498339f781026648dfd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-00di-0900000000-0ed5bf6356ea73b89bf3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-00di-0900000000-cf6ade7eddcad27daab6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-00di-0900000000-2d848dcc16e453d5b903	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 19V, positive	splash10-00di-0900000000-1d38cf671e0451c2ae3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-00di-0900000000-d857f2eb7cbd044f8603	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-00di-0900000000-0313a98709a21b479943	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-00di-1900000000-60f28386c8cf50b346ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-00di-1900000000-b8f7943fe21bbbb3db86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-05i0-2900000000-b703b15af69106e20cbf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, positive	splash10-0adi-3900000000-171bf4969de9b1bab95b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 22V, positive	splash10-0a6r-4900000000-6e7ab0b8ed94212f484a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 24V, positive	splash10-0a6r-5900000000-5e72fddbd0e0ed85a270	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 26V, positive	splash10-0a6r-6900000000-f16f415e73308abee695	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 28V, positive	splash10-0a6r-7900000000-7016dc6d86e61301adba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 30V, positive	splash10-056r-9800000000-ea75b977bc8e9abcfb2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 32V, positive	splash10-056r-9600000000-20012dff1ad59829c5b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-65ca583c5b68262a0f86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-c4555998fb5accd174c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uka-9300000000-5832a69ea31e5ea7ed91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-bf07defc5621881d5ade	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-20c09674617c1b026c7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i0-6900000000-ff9f8719b5d0cd80da8b	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

14284

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

4-Dimethylaminopyridine (CHEM009442)

Structure for CHEM009442: 4-Dimethylaminopyridine