Cannabis Compound Database: Showing Compound Card for 2-amino-4-methylpyridine (CDB005967)

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Record Information

Version

1.0

Created at

2020-04-27 17:15:36 UTC

Updated at

2021-01-06 19:06:59 UTC

CannabisDB ID

CDB005967

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

2-amino-4-methylpyridine

Description

2-Amino-4-methylpyridine also known as 2-Amino-4-picoline, belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Pyridine is a six-membered aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-Amino-4-methylpyridine is a strongly basic compound (based on its pka). 2-Amino-4-methylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-amino-4-Picoline	MeSH
VMI 20-4	MeSH
2-amino-4-Picoline nitrate	MeSH
2-amino-4-Picoline hydrochloride	MeSH
4-Methyl-2-aminopyridine	MeSH
Aminton	MeSH
2-amino-4-Picolinium	MeSH
2-Amino-4-methylpyridine	MeSH

Chemical Formula

C₆H₈N₂

Average Molecular Weight

108.14

Monoisotopic Molecular Weight

108.0687

IUPAC Name

4-methyl-1,2-dihydropyridin-2-imine

Traditional Name

4-methyl-1H-pyridin-2-imine

CAS Registry Number

695-34-1

SMILES

CC1=CC(=N)NC=C1

InChI Identifier

InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)

InChI Key

ORLGLBZRQYOWNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Aminopyridines and derivatives

Direct Parent

Aminopyridines and derivatives

Alternative Parents

Substituents

Methylpyridine
Aminopyridine
Imidolactam
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.47	ALOGPS
logP	0.38	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	5.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	35.88 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.8 m³·mol⁻¹	ChemAxon
Polarizability	11.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-amino-4-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-6900000000-af61d12b082559bee698	Spectrum
Predicted GC-MS	2-amino-4-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-146d87faf4475145387b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-61290e356b7ece5a6041	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-bd35eef486551e410b11	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-fedc375a47b37a5dc447	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-e9d3b5ce238fb81c50e7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-7ec4ae44f24eb969fcd5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-0f7e6606314edbd6492a	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9800000000-a15df73b802a780ddb34	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9000000000-a8bee4b5192598885814	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-1d4d8b4513a018558199	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-e5675bd75b724dee19ef	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-32039c1bbc11cad4a36e	2021-10-12	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042143

Chemspider ID

1479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for 2-amino-4-methylpyridine (CDB005967)

Structure for CDB005967 (2-amino-4-methylpyridine)