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Meclizine Dihydrochloride Monohydrate
CAS: 31884-77-2 | C25H31Cl3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31884-77-2
Molecular Formula:
C25H31Cl3N2O
Molecular Mass:
481.90 g/mol
Names and Synonyms:
Meclizine Dihydrochloride Monohydrate
Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-, hydrochloride, hydrate (1:2:1)
Piperazine, 1-(p-chloro-α-phenylbenzyl)-4-(m-methylbenzyl)-, dihydrochloride, monohydrate
Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-, dihydrochloride, monohydrate
Meclizine dihydrochloride monohydrate
Identifiers:
SMILES:
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O
InChI:
InChI=1S/C25H27ClN2.2ClH.H2O/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;1H2
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 | 481.90 g/mol | CAS Common Chemistry |
| 481.8950000000002 g/mol | RDKit | |
| 480.150196652 g/mol | RDKit | |
| 481.895 g/mol | RDKit | |
| 481.886 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CC=4C=CC=C(C4)C)CC3.O | CAS Common Chemistry |
| InChI | InChI=1S/C25H27ClN2.2ClH.H2O/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;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KDLHYOMCWBWLMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Meclizine dihydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 37.980000000000004 Ų | RDKit |
| 37.98 Ų | RDKit | |
| 15.25 Ų | chempirical lib | |
| LogP | 5.574520000000008 | RDKit |
| 5.5745 | RDKit | |
| 7.23 | chempirical lib | |
| Molar Refractivity | 135.87580000000005 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
