ContaminantDB: PIPERAZINE DIHYDROCHLORIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:42 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007216

Identification

Common Name

PIPERAZINE DIHYDROCHLORIDE

Class

Small Molecule

Description

Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. First used as a solvent for uric acid, the use of piperazine as an anthelmintic agent was first introduced in 1953. Upon entry into the systemic circulation, the drug is partly oxidized and partly eliminated as an unchanged compound. Outside the body, piperazine has a remarkable power to dissolve uric acid and producing a soluble urate, but in clinical experience it has not proved equally successful. Piperazine was first introduced as an anthelmintic in 1953. Piperazine compounds mediate their anthelmintic action by generally paralyzing parasites, allowing the host body to easily remove or expel the invading organism.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diethylenediamine	ChEBI
Vermizine	ChEBI
Diethyleneimine	HMDB
Fluphenazine dihydrochloride	HMDB
Hexahydropyrazine	HMDB
Piperazin	HMDB
Piperazine hexahydrate	HMDB
Piperazine hydrate	HMDB
1,4-Piperazine	HMDB
Pripsen	HMDB
Piperazine diacetate	HMDB
Piperazine phosphate (1:1)	HMDB
Piperazine sulfate	HMDB
Piperazine tartrate, (R-(r,r))-isomer	HMDB
Piperazine hydrochloride	HMDB
Piperazine phosphate	HMDB
Piperazine salt	HMDB
Piperazine tartrate (1:1), (R-(r,r))-isomer	HMDB
Piperazine dihydrochloride	HMDB
Piperazine hydrobromide	HMDB
Piperazine monohydrochloride	HMDB
Piperazinium oleate	HMDB
1,4 Piperazine	HMDB
Piperazine phosphate anhydrous	HMDB
Piperazine tartrate	HMDB
1,4 Diazacyclohexane	HMDB
1,4-Diazacyclohexane	HMDB

Chemical Formula

C₄H₁₀N₂

Average Molecular Mass

86.136 g/mol

Monoisotopic Mass

86.084 g/mol

CAS Registry Number

142-64-3

IUPAC Name

piperazine

Traditional Name

piperazine

SMILES

C1CNCCN1

InChI Identifier

InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

InChI Key

GLUUGHFHXGJENI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Piperazines

Alternative Parents

Substituents

Piperazine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

azacycloalkane (CHEBI:28568 )
saturated organic heteromonocyclic parent (CHEBI:28568 )
piperazines (CHEBI:28568 )

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	371 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.73	ChemAxon
logS	0.63	ALOGPS
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.45 m³·mol⁻¹	ChemAxon
Polarizability	9.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002u-9000000000-fe608039ce37f41f0074	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-66908ddfe69d5ab2d477	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-044d64bffabbb2fef60d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-e8dc1b97c0a6a42c758a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-f2155d32a2f87a5d94d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-1d40ce3733d7fba748f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-30cb9df5b98e3de11c25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-53fbd2cde978a20bcadf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b4c09986ae88107e9502	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-d4c59a30517a103ac1a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-38be848b289304d565fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9000000000-bd7ae151b29cee31f3ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-5f36f6f615aafd98d5c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0076-9000000000-e5ad91c51179f3e067b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b4260f2f4b50af975fb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-431b8e763147016a1962	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-6157c71fff2fe813e204	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-89f2580a7fa12bb2848f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum