ContaminantDB: Amprolium hydrochloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:12:12 UTC

Update Date

2026-04-05 17:31:43 UTC

Accession Number

CHEM018387

Identification

Common Name

Amprolium hydrochloride

Class

Small Molecule

Description

Amprolium hydrochloride belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. It is classified as an organoheterocyclic compound with the formula C14H20Cl2N4. The compound has an average molecular weight of 315.24 g/mol.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amprolium	Kegg
Anticoccid	MeSH
Amprolium hydrochloride	MeSH
Hydrochloride, amprolium	MeSH
Noé-socopharm hydrochloride	MeSH
Amprol	MeSH
Hydrochloride, noé-socopharm	MeSH
Amprolium chloride	MeSH
Noé socopharm hydrochloride	MeSH
Chloride, amprolium	MeSH
Némaprol	MeSH
Pyridinium, 1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-2-methyl-, chloride (1:1)	MeSH

Chemical Formula

C₁₄H₂₀Cl₂N₄

Average Molecular Mass

315.240 g/mol

Monoisotopic Mass

314.107 g/mol

CAS Registry Number

137-88-2

IUPAC Name

Not Available

Traditional Name

1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium hydrochloride chloride

SMILES

Cl.[Cl-].CCCC1=NC=C(C[N+]2=C(C)C=CC=C2)C(N)=N1

InChI Identifier

InChI=1S/C14H19N4.2ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1

InChI Key

PJBQYZZKGNOKNJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Aminopyrimidine
Methylpyridine
Pyridine
Pyridinium
Imidolactam
Heteroaromatic compound
Azacycle
Organic chloride salt
Hydrochloride
Amine
Organic salt
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organonitrogen compound
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	0.017 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.81	ChemAxon
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.04 m³·mol⁻¹	ChemAxon
Polarizability	27.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-0009000000-b7c614a19e8d0124f7f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-b7c614a19e8d0124f7f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-b7c614a19e8d0124f7f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-b9cb0320bd1be01376bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-b9cb0320bd1be01376bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-b9cb0320bd1be01376bb	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

DBSALT001817

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

8732

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

Amprolium hydrochloride (CHEM018387)

Structure for CHEM018387: Amprolium hydrochloride