ContaminantDB: Quipazine maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:03:25 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018192

Identification

Common Name

Quipazine maleate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
QUIPAZINE maleic acid	Generator
Quipazine maleate (1:1)	MeSH
2-(1-Piperazinyl)quinoline	MeSH
Quipazine	MeSH
Quipazine hydrochloride	MeSH

Chemical Formula

C₁₇H₁₉N₃O₄

Average Molecular Mass

329.356 g/mol

Monoisotopic Mass

329.138 g/mol

CAS Registry Number

5786-68-5

IUPAC Name

(2Z)-but-2-enedioic acid; 2-(piperazin-1-yl)quinoline

Traditional Name

maleic acid; quipazine

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.C1CN(CCN1)C1=NC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

QYJJDHZHSCTBII-BTJKTKAUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

Pyridinylpiperazine
N-arylpiperazine
Aminoquinoline
Quinoline
Dialkylarylamine
Aminopyridine
Dicarboxylic acid or derivatives
Pyridine
Fatty acyl
Fatty acid
Imidolactam
Benzenoid
Unsaturated fatty acid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Secondary amine
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	0.62 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.48 m³·mol⁻¹	ChemAxon
Polarizability	24.03 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-c5db9e0be953b7311765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-c5db9e0be953b7311765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0009000000-c5db9e0be953b7311765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-403028bd99cef7ae65dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-403028bd99cef7ae65dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0009000000-403028bd99cef7ae65dd	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

Not Available

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

5702242

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

Quipazine maleate (CHEM018192)

Structure for CHEM018192: Quipazine maleate