Showing Compound Piperazine (FDB012189)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:02 UTC

Update date

2018-05-28 23:34:50 UTC

Primary ID

FDB012189

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Piperazine

Description

Piperazine, also known as diethylenediamine or vermizine, 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. Piperazine is a very strong basic compound (based on its pKa). Piperazine is an ammoniacal tasting compound.

CAS Number

110-85-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
Diethylenediamine (obsol.)	db_source
Vermex	db_source

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H10N2

IUPAC name

piperazine

InChI Identifier

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

InChI Key

GLUUGHFHXGJENI-UHFFFAOYSA-N

Isomeric SMILES

C1CNCCN1

Average Molecular Weight

86.1356

Monoisotopic Molecular Weight

86.08439833

Classification

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 )

Ontology

Disposition

Biological location:

Subcellular:

Biofluid and excreta:

Role

Industrial application:

Drug

Pharmaceutical industry:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 55.78%; H 11.70%; N 32.52%	DFC
Melting Point	Not Available
Boiling Point	Bp 146°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Piperazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002u-9000000000-fe608039ce37f41f0074	Spectrum
Predicted GC-MS	Piperazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-66908ddfe69d5ab2d477	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-044d64bffabbb2fef60d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-e8dc1b97c0a6a42c758a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-f2155d32a2f87a5d94d4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-1d40ce3733d7fba748f0	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-30cb9df5b98e3de11c25	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-53fbd2cde978a20bcadf	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b4c09986ae88107e9502	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-d4c59a30517a103ac1a8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-38be848b289304d565fb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9000000000-bd7ae151b29cee31f3ad	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-5f36f6f615aafd98d5c0	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0076-9000000000-e5ad91c51179f3e067b9	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b4260f2f4b50af975fb2	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-431b8e763147016a1962	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-6157c71fff2fe813e204	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-89f2580a7fa12bb2848f	2021-10-11	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

28568

Phenol-Explorer ID

Not Available

DrugBank ID

DB00592

HMDB ID

HMDB14730

CRC / DFC (Dictionary of Food Compounds) ID

HDZ28-A:HDZ28-A

EAFUS ID

3051

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

PZE

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1274981

SuperScent ID

Not Available

Wikipedia ID

Piperazine

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
ammoniacal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Piperazine (FDB012189)

Structure for FDB012189 (Piperazine)