ContaminantDB: Trimetazidine dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:08:19 UTC

Update Date

2016-11-09 01:15:46 UTC

Accession Number

CHEM018299

Identification

Common Name

Trimetazidine dihydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Kyurinett	Kegg
Vastarel	MeSH
Dihydrochloride, trimetazidine	MeSH
Centrophène	MeSH
Trimetazidine	MeSH
Idaptan	MeSH
Vasartel	MeSH
Trimétazidine irex	MeSH
Alpharma brand OF trimetazidine dihydrochloride	MeSH
Biopharma brand OF trimetazidine dihydrochloride	MeSH
Irex brand OF trimetazidine dihydrochloride	MeSH
Danval brand OF trimetazidine dihydrochloride	MeSH

Chemical Formula

C₁₄H₂₄Cl₂N₂O₃

Average Molecular Mass

339.260 g/mol

Monoisotopic Mass

338.116 g/mol

CAS Registry Number

13171-25-0

IUPAC Name

1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride

Traditional Name

trimetazidine dihydrochloride

SMILES

Cl.Cl.COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1

InChI Identifier

InChI=1S/C14H22N2O3.2ClH/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;;/h4-5,15H,6-10H2,1-3H3;2*1H

InChI Key

VYFLPFGUVGMBEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Phenoxy compound
Anisole
Benzylamine
Phenol ether
Methoxybenzene
Phenylmethylamine
Alkyl aryl ether
Aralkylamine
N-alkylpiperazine
1,4-diazinane
Piperazine
Tertiary aliphatic amine
Tertiary amine
Secondary aliphatic amine
Ether
Azacycle
Organoheterocyclic compound
Secondary amine
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrochloride
Organopnictogen 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	0.75 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.91	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.75 m³·mol⁻¹	ChemAxon
Polarizability	29.15 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	splash10-000i-0009000000-b12a5cfc4711f63ac365	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-b12a5cfc4711f63ac365	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0009000000-b12a5cfc4711f63ac365	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-4aaf526eee43f3930d38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-4aaf526eee43f3930d38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-4aaf526eee43f3930d38	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

DBSALT001114

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

83201

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

Trimetazidine dihydrochloride (CHEM018299)

Structure for CHEM018299: Trimetazidine dihydrochloride