ContaminantDB: Quinacrine dihydrochloride dihydrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:12:40 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018400

Identification

Common Name

Quinacrine dihydrochloride dihydrate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Quinacrine dihydrochloride dihydric acid	Generator
Mepacrine	MeSH
Quinacrine monohydrochloride	MeSH
Monomesylate, quinacrine	MeSH
Dihydrochloride, quinacrine	MeSH
Quinacrine, (S)-isomer	MeSH
Quinacrine monomesylate	MeSH
Quinacrine dihydrochloride	MeSH
Atabrine	MeSH
Atebrin	MeSH
Quinacrine dihyrochloride, (R)-isomer	MeSH
Monohydrochloride, quinacrine	MeSH
Quinacrine dihyrochloride, (S)-isomer	MeSH
Dimesylate, quinacrine	MeSH
Quinacrine monoacetate	MeSH
Quinacrine, (+-)-isomer	MeSH
Quinacrine dimesylate	MeSH
Quinacrine, (R)-isomer	MeSH
Quinacrine hydrochloride	MeSH
Hydrochloride, quinacrine	MeSH
Monoacetate, quinacrine	MeSH
Quinacrine	MeSH
Quinacrine dihydrochloride, dihydrate	MeSH
Acrichine	MeSH
Atabrine HCL	ChEMBL
Quinacrine HCL	ChEMBL
{4-[(6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene)amino]pentyl}diethylamine dihydric acid dihydrochloride	Generator

Chemical Formula

C₂₃H₃₆Cl₃N₃O₃

Average Molecular Mass

508.910 g/mol

Monoisotopic Mass

507.182 g/mol

CAS Registry Number

6151-30-0

IUPAC Name

{4-[(6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene)amino]pentyl}diethylamine dihydrate dihydrochloride

Traditional Name

quinacrine dihydrate dihydrochloride

SMILES

O.O.Cl.Cl.CCN(CC)CCCC(C)N=C1C2=C(NC3=C1C=C(OC)C=C3)C=C(Cl)C=C2

InChI Identifier

InChI=1S/C23H30ClN3O.2ClH.2H2O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H;2*1H2

InChI Key

RZFNKJVCPDLQQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
4-aminoquinoline
Haloquinoline
Aminoquinoline
Chloroquinoline
Anisole
Alkyl aryl ether
Aminopyridine
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Azacycle
Ether
Amine
Organochloride
Organohalogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Hydrochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00095 g/L	ALOGPS
logP	5.79	ALOGPS
logP	5.31	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	17.52	ChemAxon
pKa (Strongest Basic)	10.42	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	36.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	118.73 m³·mol⁻¹	ChemAxon
Polarizability	46.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000090000-3af803d7934fdc989750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000090000-3af803d7934fdc989750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000090000-3af803d7934fdc989750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-10ef7a101ec47e3bde90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000090000-10ef7a101ec47e3bde90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000090000-10ef7a101ec47e3bde90	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

DBSALT002386

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

2725002

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

Quinacrine dihydrochloride dihydrate (CHEM018400)

Structure for CHEM018400: Quinacrine dihydrochloride dihydrate