ContaminantDB: Buclizine dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:01:06 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018126

Identification

Common Name

Buclizine dihydrochloride

Class

Small Molecule

Description

A hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-Tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium dichloride	ChEBI
1-(p-Chlorobenzhydryl)-4-(p-t-butylbenzyl)diethylenediamine dihydrochloride	ChEBI
1-(p-Tert-butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)piperazine dihydrochloride	ChEBI
BUCLADIN-S	ChEBI
Buclizine 2HCL	ChEBI
Buclizine hydrochloride	ChEBI
Vibazine	Kegg
1-(p-Tert-butylbenzyl)-4-(p-chloro-a-phenylbenzyl)piperazine dihydrochloride	Generator
1-(p-Tert-butylbenzyl)-4-(p-chloro-α-phenylbenzyl)piperazine dihydrochloride	Generator
Buclizine	MeSH
1-((4-Chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)piperazine	MeSH
Aphilan	MeSH
Softran	MeSH
Stuart brand 1 OF buclizine dihydrochloride	MeSH
Stuart brand 2 OF buclizine dihydrochloride	MeSH
Buclizine dihydrochloride	MeSH

Chemical Formula

C₂₈H₃₅Cl₃N₂

Average Molecular Mass

505.950 g/mol

Monoisotopic Mass

504.187 g/mol

CAS Registry Number

129-74-8

IUPAC Name

1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride

Traditional Name

buclizine dihydrochloride

SMILES

Cl.Cl.CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H

InChI Key

SDBHDSZKNVDKNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Benzylamine
Phenylmethylamine
Chlorobenzene
Halobenzene
Aralkylamine
N-alkylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrochloride
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

hydrochloride (CHEBI:61193 )

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	0.00025 g/L	ALOGPS
logP	6.16	ALOGPS
logP	7.42	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.02 m³·mol⁻¹	ChemAxon
Polarizability	50.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000090000-075f2fa17b8581934527	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000090000-075f2fa17b8581934527	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000090000-075f2fa17b8581934527	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-b6f3b2b04ecc772a4125	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000090000-b6f3b2b04ecc772a4125	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000090000-b6f3b2b04ecc772a4125	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

DBSALT000197

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

61193

PubChem Compound ID

65463

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

Buclizine dihydrochloride (CHEM018126)

Structure for CHEM018126: Buclizine dihydrochloride