ContaminantDB: 1-(2-Methoxyphenyl)piperazine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:10:05 UTC

Update Date

2016-11-09 01:16:13 UTC

Accession Number

CHEM020507

Identification

Common Name

1-(2-Methoxyphenyl)piperazine hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Methoxyphenyl)piperazine	MeSH
1-(Ortho-methoxyphenyl)piperazine	MeSH
1-(2-Methoxyphenyl)piperazine dihydrochloride	MeSH
O-Methoxyphenylpiperazine	MeSH
1-(2-Methoxyphenyl)piperazine hydrochloride	MeSH

Chemical Formula

C₁₁H₁₇ClN₂O

Average Molecular Mass

228.720 g/mol

Monoisotopic Mass

228.103 g/mol

CAS Registry Number

5464-78-8

IUPAC Name

1-(2-methoxyphenyl)piperazine hydrochloride

Traditional Name

1-(2-methoxyphenyl)piperazine hydrochloride

SMILES

Cl.COC1=CC=CC=C1N1CCNCC1

InChI Identifier

InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H

InChI Key

DDMVHGULHRJOEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Hydrochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	9.42 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.39	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.71 m³·mol⁻¹	ChemAxon
Polarizability	21.2 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	splash10-004i-0090000000-aeca7bc1505bd504702d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-aeca7bc1505bd504702d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0090000000-aeca7bc1505bd504702d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-3e13149199ad9e73ca24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-3e13149199ad9e73ca24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0090000000-3e13149199ad9e73ca24	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

9899402

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-(2-Methoxyphenyl)piperazine hydrochloride (CHEM020507)

Structure for CHEM020507: 1-(2-Methoxyphenyl)piperazine hydrochloride