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Molecule
(±)-Hydroxyzine
CAS: 68-88-2 · C21H27ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68-88-2
- Molecular Formula
- C21H27ClN2O2
- Molecular Mass
- 374.91 g/mol
Identifiers
CAS Registry Number
68-88-2
SMILES
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI Key
ZQDWXGKKHFNSQK-UHFFFAOYSA-N
InChI
InChI=1S/C21H27ClN2O2/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
Names and Synonyms
- (±)-Hydroxyzine Common Name
- Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]- Synonym
- Ethanol, 2-[2-[4-(p-chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]- Synonym
- Ethanol, 2-[2-[4-(4-chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]- Synonym
- 2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethanol Synonym
- U.C.B 4492 Synonym
- 1-(p-Chlorobenzhydryl)-4-[2-(2-hydroxyethoxy)ethyl]diethylenediamine Synonym
- 1-(p-Chlorobenzhydryl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine Synonym
- 1-(p-Chlorodiphenylmethyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine Synonym
- 1-(p-Chloro-α-phenylbenzyl)-4-[2-((2-hydroxyethoxy)ethyl)]piperazine Synonym
- 2-[2-[4-(p-Chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]ethanol Synonym
- Hydroxyzine Synonym
- Tran-Q Synonym
- Hydroxizine Synonym
- Hydroxyzin Synonym
- (±)-Hydroxyzine Synonym
- Hydroxyzyne Synonym
- Tranquizine Synonym
- NSC 169188 Synonym
- 2-(2-[4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl]ethoxy)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.91 g/mol | CAS Common Chemistry |
| 374.91200000000015 g/mol | RDKit | |
| 374.912 g/mol | RDKit | |
| 374.909 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CCOCCO)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H27ClN2O2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Hydroxyzine | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 3.055900000000001 | RDKit |
| 3.0559 | RDKit | |
| Molar Refractivity | 105.65480000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 374.176105784 g/mol | RDKit |
| Boiling Point | 250 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 374.91 g/mol. Edit any field — others recompute live.
