ContaminantDB: Desipramine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:03:06 UTC

Update Date

2016-11-09 01:15:58 UTC

Accession Number

CHEM019361

Identification

Common Name

Desipramine hydrochloride

Class

Small Molecule

Description

The hydrochloride salt of desipramine.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,F)azepine hydrochloride	ChEBI
10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,F)azepine monohydrochloride	ChEBI
Demethylimipramine hydrochloride	ChEBI
Desimipramine, hydrochloride	ChEBI
Desipramine HCL	ChEBI
Desipramine monohydrochloride	ChEBI
Desmethylimipramine chloride	ChEBI
Desmethylimipramine hydrochloride	ChEBI
Desmethylimipramine monohydrochloride	ChEBI
DMI hydrochloride	ChEBI
Imipraminedemethyl hydrochloride	ChEBI
N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride	ChEBI
Norpramin	Kegg
N-(g-Methylaminopropyl)iminodibenzyl hydrochloride	Generator
N-(Γ-methylaminopropyl)iminodibenzyl hydrochloride	Generator
apo-Desipramine	MeSH
Desipramine	MeSH
Novartis brand OF desipramine hydrochloride	MeSH
Pertofran	MeSH
Rhône poulenc rorer brand OF desipramine hydrochloride	MeSH
Rhône-poulenc rorer brand OF desipramine hydrochloride	MeSH
Temmler brand OF desipramine hydrochloride	MeSH
ratio-Desipramine	MeSH
Aventis behring brand OF desipramine hydrochloride	MeSH
Desmethylimipramine	MeSH
Hydrochloride, desipramine	MeSH
Nu-pharm brand OF desipramine hydrochloride	MeSH
Pertofrane	MeSH
Aventis brand OF desipramine hydrochloride	MeSH
Demethylimipramine	MeSH
novo-Desipramine	MeSH
Pharmascience brand OF desipramine hydrochloride	MeSH
Ratiopharm brand OF desipramine hydrochloride	MeSH
Apotex brand OF desipramine hydrochloride	MeSH
Novopharm brand OF desipramine hydrochloride	MeSH
Nu pharm brand OF desipramine hydrochloride	MeSH
Nu-desipramine	MeSH
PMS-Desipramine	MeSH
Pertrofran	MeSH
Petylyl	MeSH
Novo desipramine	MeSH
PMS Desipramine	MeSH
Ratio desipramine	MeSH
Apo desipramine	MeSH
Nu desipramine	MeSH

Chemical Formula

C₁₈H₂₃ClN₂

Average Molecular Mass

302.842 g/mol

Monoisotopic Mass

302.155 g/mol

CAS Registry Number

58-28-6

IUPAC Name

(3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine hydrochloride

Traditional Name

desipramine hydrochloride

SMILES

Cl.CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H

InChI Key

XAEWZDYWZHIUCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

Alternative Parents

Substituents

Dibenzazepine
Alkyldiarylamine
Tertiary aliphatic/aromatic amine
Azepine
Benzenoid
Tertiary amine
Azacycle
Secondary amine
Secondary aliphatic amine
Amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Hydrochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrochloride (CHEBI:4449 )

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	0.04 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	10.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.31 m³·mol⁻¹	ChemAxon
Polarizability	32.05 Å³	ChemAxon
Number of Rings	3	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	splash10-052f-2930000000-37fde3d60af9b32825ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-052f-2930000000-37fde3d60af9b32825ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-4723fa86bf0226392fce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-4723fa86bf0226392fce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0009000000-4723fa86bf0226392fce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-97765bda07f58445b09d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-97765bda07f58445b09d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0009000000-97765bda07f58445b09d	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

DBSALT000042

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

Desipramine

Chemspider ID

Not Available

ChEBI ID

4449

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24399719

Desipramine hydrochloride (CHEM019361)

Structure for CHEM019361: Desipramine hydrochloride