ContaminantDB: Cinnarizine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:38:57 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016632

Identification

Common Name

Cinnarizine

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine	ChEBI
1-Benzhydryl-4-cinnamylpiperazin	ChEBI
1-Cinnamyl-4-(diphenylmethyl)piperazine	ChEBI
Cinarizina	ChEBI
Cinnarizinum	ChEBI
Cinnarizin siegfried	MeSH
Dihydrochloride cinnarizine	MeSH
Dimitronal	MeSH
Kendrick brand OF cinnarizine	MeSH
Cinnarizine, (e)-isomer	MeSH
Cinnarizine, dihydrochloride	MeSH
Cinnipirine	MeSH
Ratiopharm brand OF cinnarizine	MeSH
Cinarizina inkey	MeSH
Alpharma brand OF cinnarizine	MeSH
Ashbourne brand OF cinnarizine	MeSH
Cinarizina ratiopharm	MeSH
Cinarizine	MeSH
Cinnarizin al	MeSH
Cinnarizine	MeSH
Cinnarizin von CT	MeSH
Artu brand OF cinnarizine	MeSH
Cinna	MeSH
Cinnarizin-ratiopharm	MeSH
Cinnarizine L tartrate	MeSH
Cinnarizine L-tartrate	MeSH
L-Tartrate, cinnarizine	MeSH
Cisaken	MeSH
CT-Arzneimittel brand OF cinnarizine	MeSH
Aliud brand OF cinnarizine	MeSH
Cinnarizine L-tartrate (1:1)	MeSH
Esteve brand OF cinnarizine	MeSH
Janssen brand OF cinnarizine	MeSH
Stugeron	MeSH
Stugeron forte	MeSH
Cinazière	MeSH
Inkeysa brand OF cinnarizine	MeSH

Chemical Formula

C₂₆H₂₈N₂

Average Molecular Mass

368.524 g/mol

Monoisotopic Mass

368.225 g/mol

CAS Registry Number

298-57-7

IUPAC Name

1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

Traditional Name

cinna

SMILES

[H]\C(CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1)=C(\[H])C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+

InChI Key

DERZBLKQOCDDDZ-JLHYYAGUSA-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
Styrene
Aralkylamine
N-alkylpiperazine
1,4-diazinane
Piperazine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-alkylpiperazine (CHEBI:31403 )

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	0.0017 g/L	ALOGPS
logP	5.19	ALOGPS
logP	5.88	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.17	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	119.86 m³·mol⁻¹	ChemAxon
Polarizability	43.56 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0219000000-675f13add4c10c3ad62f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1943000000-f6590cd5feec75a73b61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1900000000-a9c864770658b441961c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-deec46756ddbeb96cde8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0179000000-30d60e48e3225ac9d20e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-7940000000-df85bd89cf9513a96383	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

Cinnarizine

Chemspider ID

Not Available

ChEBI ID

31403

PubChem Compound ID

1547484

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

Cinnarizine (CHEM016632)

Structure for CHEM016632: Cinnarizine