ContaminantDB: 1-Benzylpiperazine difumarate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:48:34 UTC

Update Date

2016-11-09 01:16:08 UTC

Accession Number

CHEM020119

Identification

Common Name

1-Benzylpiperazine difumarate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Benzylpiperazine difumaric acid	Generator
1-Benzylpiperazine fumarate	MeSH
1-Benzylpiperazine dihydrochloride	MeSH
1-Benzylpiperazine tartrate	MeSH
Egyt 2760	MeSH
Egyt-2760	MeSH
1-Benzylpiperazine hydrochloride	MeSH
BENZYLPIPERAZINE	MeSH
1-Benzylpiperazine	MeSH

Chemical Formula

C₁₉H₂₄N₂O₈

Average Molecular Mass

408.407 g/mol

Monoisotopic Mass

408.153 g/mol

CAS Registry Number

106133-22-6

IUPAC Name

bis((2E)-but-2-enedioic acid); 1-benzylpiperazine

Traditional Name

benzylpiperazine; bis(fumaric acid)

SMILES

[H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(=C(\[H])C(O)=O)C(O)=O.C(N1CCNCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H16N2.2C4H4O4/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;2*5-3(6)1-2-4(7)8/h1-5,12H,6-10H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChI Key

QFSTZLZUVSCZMK-LVEZLNDCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic 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	6.46 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.38	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	9.29	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	6	ChemAxon
Refractivity	55.36 m³·mol⁻¹	ChemAxon
Polarizability	20.6 Å³	ChemAxon
Number of Rings	2	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	splash10-0a4i-0000900000-f0d3a5fefa416a9d74d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000900000-f0d3a5fefa416a9d74d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000900000-f0d3a5fefa416a9d74d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-58ae63f20ef54482b0bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-58ae63f20ef54482b0bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-58ae63f20ef54482b0bb	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

6442928

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

1-Benzylpiperazine difumarate (CHEM020119)

Structure for CHEM020119: 1-Benzylpiperazine difumarate