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Meclizine Hydrochloride
CAS: 1104-22-9 | C25H29Cl3N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1104-22-9
Molecular Formula:
C25H29Cl3N2
Molecular Mass:
463.88 g/mol
Names and Synonyms:
Meclizine Hydrochloride
Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-, hydrochloride (1:2)
Piperazine, 1-(p-chloro-α-phenylbenzyl)-4-(m-methylbenzyl)-, dihydrochloride
Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-, dihydrochloride
Ancolan dihydrochloride
Meclizine dihydrochloride
Parachloramine dihydrochloride
Postafene dihydrochloride
Meclozine hydrochloride
Postafen
Diadril
Meclozine dihydrochloride
Bonamine
Meclizine hydrochloride
1-(p-Chloro-α-phenylbenzyl)-4-(m-methylbenzyl)piperazine dihydrochloride
Navidoxine
NSC 28728
1-((4-Chlorophenyl)(phenyl)methyl)-4-(3-methylbenzyl)piperazine dihydrochloride
1-[(4-Chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dihydrochloride
Zentrip
Identifiers:
SMILES:
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.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
Key Properties
Melting Point
215 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.88 g/mol | CAS Common Chemistry |
| 463.88000000000017 g/mol | RDKit | |
| 462.139631968 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CC=4C=CC=C(C4)C)CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VCTHNOIYJIXQLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | Meclizine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 6.399220000000007 | RDKit |
| Molar Refractivity | 132.26200000000003 | RDKit |
