ContaminantDB: Buclizine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:19:51 UTC

Update Date

2016-11-09 01:17:25 UTC

Accession Number

CHEM022095

Identification

Common Name

Buclizine

Class

Small Molecule

Description

An N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(p-Tert-butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine	ChEBI
Buclizina	ChEBI
Buclizinum	ChEBI
Buclina	Kegg
1-(p-Tert-butylbenzyl)-4-(4-chloro-a-phenylbenzyl)piperazine	Generator
1-(p-Tert-butylbenzyl)-4-(4-chloro-α-phenylbenzyl)piperazine	Generator
1-((4-Chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)piperazine	MeSH, HMDB
Softran	MeSH, HMDB
Stuart brand 1 OF buclizine dihydrochloride	MeSH, HMDB
Stuart brand 2 OF buclizine dihydrochloride	MeSH, HMDB
Buclizine dihydrochloride	MeSH, HMDB
Aphilan	MeSH, HMDB
Bucladin-S	MeSH, HMDB
Buclizine hydrochloride	MeSH, HMDB

Chemical Formula

C₂₈H₃₃ClN₂

Average Molecular Mass

433.028 g/mol

Monoisotopic Mass

432.233 g/mol

CAS Registry Number

82-95-1

IUPAC Name

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

Traditional Name

buclizine

SMILES

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/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

InChI Key

MOYGZHXDRJNJEP-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 aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:3205 )
N-alkylpiperazine (CHEBI:3205 )

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	50.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014j-4930000000-3910923ac39cbf7127f8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014j-4930000000-3910923ac39cbf7127f8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0396100000-056e751b0442b2816294	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0011900000-2904c41a951a983d9b1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0194600000-8bc66356c5e64ce24c24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-1961000000-5bc3fa4151b81b78e4f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-af073b3b4eacca517bd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0121900000-9c0d9b69b685143a9334	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-2932100000-a57e470264341e65aa24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-2c494a70cf9be0036d7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-0120900000-59bef58fd7d232bd3303	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2292100000-3e5613fff32ed793e3aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0030900000-d5e4b87f23e5b409c8b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-b3a5da6a7f5dbcb874fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1390000000-8d4cf39a76ba6410d0ae	Spectrum