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Molecule
Hydroxyzine Pamoate
CAS: 10246-75-0 · C44H43ClN2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10246-75-0
- Molecular Formula
- C44H43ClN2O8
- Molecular Mass
- 763.29 g/mol
Identifiers
CAS Registry Number
10246-75-0
SMILES
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI Key
ASDOKGIIKXGMNB-UHFFFAOYSA-N
InChI
InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2
Names and Synonyms
- Hydroxyzine Pamoate Synonym
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, compd. with 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethanol (1:1) Synonym
- 2-Naphthoic acid, 4,4′-methylenebis[3-hydroxy-, compd. with 2-[2-[4-(p-chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]ethanol (1:1) Synonym
- 2-Naphthoic acid, 4,4′-methylenebis[3-hydroxy-, hydroxyzine salt Synonym
- Ethanol, 2-[2-[4-(p-chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]-, 4,4′-methylenebis[3-hydroxy-2-naphthoate] (1:1) (salt) Synonym
- Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1) Synonym
- Hydroxyzine pamoate Synonym
- Vistaril Synonym
- 1-(p-Chloro-α-phenylbenzyl)-4-(2-hydroxyethoxyethyl)piperazine, pamoate Synonym
- Equipose Synonym
- Masmoran Synonym
- Paxistil Synonym
- Atarax P Synonym
- Hydroxyzyne pamoate Synonym
- Paxisitil Synonym
- Vistaril pamoate Synonym
- 2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol 4,4′-methylenebis(3-hydroxy-2-naphthoate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 763.29 g/mol | CAS Common Chemistry |
| 763.287 g/mol | RDKit | |
| 763.284 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=CC2C(=C1O)CC3=C(O)C(=CC=4C=CC=CC43)C(=O)O.ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CCOCCO)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ASDOKGIIKXGMNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxyzine pamoate | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 151.0 Ų | RDKit |
| 150.54 Ų | chempirical lib | |
| LogP | 7.447300000000008 | RDKit |
| 7.4473 | RDKit | |
| 7.16 | chempirical lib | |
| Molar Refractivity | 213.60499999999948 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 762.270794016 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 |
|---|
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 = 763.29 g/mol. Edit any field — others recompute live.
