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Molecule
Buclizine Hydrochloride
CAS: 129-74-8 · C28H35Cl3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129-74-8
- Molecular Formula
- C28H35Cl3N2
- Molecular Mass
- 505.96 g/mol
Identifiers
CAS Registry Number
129-74-8
SMILES
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl
InChI Key
SDBHDSZKNVDKNU-UHFFFAOYSA-N
InChI
InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H
Names and Synonyms
- Buclizine Hydrochloride Synonym
- Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-, hydrochloride (1:2) Synonym
- Piperazine, 1-(p-tert-butylbenzyl)-4-(p-chloro-α-phenylbenzyl)-, dihydrochloride Synonym
- Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-, dihydrochloride Synonym
- UCB 4445 Synonym
- Buclodin Synonym
- 1-(p-tert-Butylbenzyl)-4-(p-chlorodiphenylmethyl)piperazine dihydrochloride Synonym
- 1-(p-Chlorobenzhydryl)-4-(p-tert-butylbenzyl)diethylenediamine hydrochloride Synonym
- 1-p-Chlorobenzhydryl-4-p-(t)-butylbenzylpiperazine dihydrochloride Synonym
- Histabutyzine hydrochloride Synonym
- Softran Synonym
- Vibazine Hydrochloride Synonym
- Buclizine hydrochloride Synonym
- Buclizine dihydrochloride Synonym
- Longifene Synonym
- Aphilan R Synonym
- Buclina Synonym
- Vibazine Synonym
- Bucladin S Synonym
- NSC 25141 Synonym
- 1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.96 g/mol | CAS Common Chemistry |
| 505.96100000000007 g/mol | RDKit | |
| 505.961 g/mol | RDKit | |
| 505.952 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CC4=CC=C(C=C4)C(C)(C)C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=SDBHDSZKNVDKNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-240 °C | CAS Common Chemistry |
| Name | Buclizine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 33 | 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 |
| 6.02 Ų | chempirical lib | |
| LogP | 7.388300000000008 | RDKit |
| 7.3883 | RDKit | |
| Molar Refractivity | 146.22499999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 504.18658216 g/mol | RDKit |
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
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140
120
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40
20
0 ppm
| 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 = 505.96 g/mol. Edit any field — others recompute live.
