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1104-22-9 molecular structure
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1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dihydrochloride

ChemBase ID: 70386
Molecular Formular: C25H29Cl3N2
Molecular Mass: 463.87016
Monoisotopic Mass: 462.13963198
SMILES and InChIs

SMILES:
N1(CCN(CC1)Cc1cc(ccc1)C)C(c1ccccc1)c1ccc(cc1)Cl.Cl.Cl
Canonical SMILES:
Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C.Cl.Cl
InChI:
InChI=1S/C25H27ClN2.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;2*1H
InChIKey:
VCTHNOIYJIXQLV-UHFFFAOYSA-N

Cite this record

CBID:70386 http://www.chembase.cn/molecule-70386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dihydrochloride
IUPAC Traditional name
(+-)-meclizine dihydrochloride
meclizine dihydrochloride
Synonyms
1-((4-Chlorophenyl)(phenyl)methyl)-4-(3-methylbenzyl)piperazine dihydrochloride
Meclizine dihydrochloride
1-[(4-Chlorophenyl)phenyl-methyl]-4-[3-methylphenyl)-methyl]piperazine
1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dihydrochloride
MECLIZINE
CAS Number
1104-22-9
EC Number
214-164-8
MDL Number
MFCD00058199
PubChem SID
162036106
PubChem CID
64713

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7845445  LogD (pH = 7.4) 5.558482 
Log P 6.3879414  Molar Refractivity 119.3922 cm3
Polarizability 46.576492 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
231 - 233°C expand Show data source
Hydrophobicity(logP)
6.732 expand Show data source
Storage Condition
-20°C expand Show data source
2-8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
TL2005000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Target
P2X(7) receptor expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Salt Data
dihydrochloride expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals MP Biomedicals MP Biomedicals
Selleck Chemicals - S1986 external link
Biological Activity:
Meclizine dihydrochloride is a human pregnane X receptor (hPXR) agonist and histamine H1 receptor antagonist. Meclizine dihydrochloride is stronger activator of hPXR than rat PXR. Meclizine dihydrochloride increases hPXR target gene expression in human hepatocyte primary cultures. Meclizine dihydrochloride is an antihistamine considered to be an antiemetic. Meclizine dihydrochloride possesses anticholinergic, central nervous system depressant, and local anesthetic effects. Meclizine dihydrochloride depresses labyrinth excitability and vestibular stimulation, and it may affect the medullary chemoreceptor trigger zone. Meclizine dihydrochloride is used to treat or prevent nausea, vomiting, and dizziness caused by motion sickness. [1]References on Meclizine 2HCl[1] http://en.wikipedia.org/wiki/Meclozine, ,
MP Biomedicals - 02155341 external link
(1-[(4-Chlorophenyl)phenyl- methyl]-4-[3-methylphenyl)- methyl]piperazine) Dihydrochloride Crystalline

REFERENCES

REFERENCES

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  • • http://en.wikipedia.org/wiki/Meclozine
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PATENTS

PATENTS

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INTERNET

INTERNET

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