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Molecule
Hydroxyzine Hydrochloride
CAS: 2192-20-3 · C21H29Cl3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2192-20-3
- Molecular Formula
- C21H29Cl3N2O2
- Molecular Mass
- 447.83 g/mol
Identifiers
CAS Registry Number
2192-20-3
SMILES
Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI Key
ANOMHKZSQFYSBR-UHFFFAOYSA-N
InChI
InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H
Names and Synonyms
- Hydroxyzine Hydrochloride Common Name
- Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2) Synonym
- Ethanol, 2-[2-[4-(p-chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]-, dihydrochloride Synonym
- Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride Synonym
- Atarax dihydrochloride Synonym
- 1-(p-Chlorobenzhydryl)-4-[2-(2-hydroxyethoxy)ethyl]diethylenediamine dihydrochloride Synonym
- 2-[2-[4-(p-Chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]ethanol dihydrochloride Synonym
- Hydroxyzine dihydrochloride Synonym
- Vistaril Steraject Synonym
- Atarax Synonym
- Hydroxyzine hydrochloride Synonym
- Neurolax Synonym
- Durrax Synonym
- Quiess Synonym
- Hydroxyzyne hydrochloride Synonym
- Alamon Synonym
- Orgatrax Synonym
- Vistaril Parenteral Synonym
- QYS Synonym
- Aterax Synonym
- Atranine A Synonym
- Atarax P Parenteral soln. Synonym
- Hydroxizine chloride Synonym
- 2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.83 g/mol | CAS Common Chemistry |
| 447.8340000000002 g/mol | RDKit | |
| 447.834 g/mol | RDKit | |
| 447.825 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CCOCCO)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ANOMHKZSQFYSBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | Hydroxyzine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.940000000000005 Ų | RDKit |
| 35.94 Ų | RDKit | |
| 35.48 Ų | chempirical lib | |
| LogP | 3.8995000000000033 | RDKit |
| 3.8995 | RDKit | |
| Molar Refractivity | 120.15080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 446.129461208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 447.83 g/mol. Edit any field — others recompute live.
