ContaminantDB: Maprotiline hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:47:19 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017968

Identification

Common Name

Maprotiline hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ludiomil	Kegg
Maprolu	MeSH
Maprotilin holsten	MeSH
Maprotilin teva	MeSH
Maprotilin ratiopharm	MeSH
Maprotilin-teva	MeSH
Ratiopharm brand OF maprotiline hydrochloride	MeSH
Dolorgiet brand OF maprotiline hydrochloride	MeSH
Hexal brand OF maprotiline mesylate	MeSH
Hydrochloride, maprotiline	MeSH
Lundbeck brand OF maprotiline hydrochloride	MeSH
Maprotilin	MeSH
Maprotilin neuraxpharm	MeSH
Maprotiline	MeSH
Mirpan	MeSH
N-Methyl-9,10-ethanoanthracene-9(10H)-propylamine	MeSH
Novartis brand OF maprotiline hydrochloride	MeSH
novo Maprotiline	MeSH
CT-Arzneimittel brand OF maprotiline hydrochloride	MeSH
Maprotilin-ratiopharm	MeSH
Maprotiline mesylate	MeSH
novo-Maprotiline	MeSH
Teva brand OF maprotiline hydrochloride	MeSH
Maprotilin von CT	MeSH
Declimed brand OF maprotiline hydrochloride	MeSH
Deprilept	MeSH
Dibencycladine	MeSH
Holsten brand OF maprotiline hydrochloride	MeSH
Maprotilin-neuraxpharm	MeSH
Mesylate, maprotiline	MeSH
Novopharm brand OF maprotiline hydrochloride	MeSH
Psymion	MeSH
Neuraxpharm brand OF maprotiline hydrochloride	MeSH

Chemical Formula

C₂₀H₂₄ClN

Average Molecular Mass

313.864 g/mol

Monoisotopic Mass

313.160 g/mol

CAS Registry Number

10347-81-6

IUPAC Name

methyl(3-{tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine hydrochloride

Traditional Name

maprotiline hydrochloride

SMILES

Cl.CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

InChI Identifier

InChI=1S/C20H23N.ClH/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15,21H,6,11-14H2,1H3;1H

InChI Key

NZDMFGKECODQRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Tetralin
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00015 g/L	ALOGPS
logP	4.89	ALOGPS
logP	4.37	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.3 m³·mol⁻¹	ChemAxon
Polarizability	33.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0090000000-ddbc331a149fc389aa4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0090000000-ddbc331a149fc389aa4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0090000000-ddbc331a149fc389aa4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0090000000-ddbc331a149fc389aa4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0090000000-ddbc331a149fc389aa4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0090000000-ddbc331a149fc389aa4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0090000000-ddbc331a149fc389aa4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00kf-0920000000-f0cbef942cb4121f6f19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0090000000-7342a795ffa15ad294b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0ufr-0490000000-4fffa658ef784bfbb477	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0390000000-538607496ecf6f9d7fa0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0ftf-2940000000-6fce68720836ece9c3ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0ftf-2940000000-987551fca6a077500e61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-6c0cd215365201c8bde8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-6c0cd215365201c8bde8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009000000-6c0cd215365201c8bde8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-66e3e2e95c7ca08eb9bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-66e3e2e95c7ca08eb9bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-66e3e2e95c7ca08eb9bb	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

DBSALT000482

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

71478

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

Maprotiline hydrochloride (CHEM017968)

Structure for CHEM017968: Maprotiline hydrochloride