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| CAS No.: | 129-74-8 |
|---|---|
| Name: | BUCLIZINE, DIHYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C28H35Cl3N2 |
| Molecular Weight: | 505.958 |
| Synonyms: | Piperazine,1-(p-tert-butylbenzyl)-4-(p-chloro-a-phenylbenzyl)-, dihydrochloride (6CI,7CI,8CI);Piperazine,1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-,dihydrochloride (9CI);1-(p-tert-Butylbenzyl)-4-(p-chlorodiphenylmethyl)piperazine dihydrochloride;1-p-Chlorobenzhydryl-4-p-(t)-butylbenzylpiperazine dihydrochloride;Bucladin S;Buclina;Buclizine dihydrochloride;Buclodin;Histabutyzine hydrochloride;Longifene;NSC 25141;Vibazine;Vibazine Hydrochloride; |
| EINECS: | 204-962-4 |
| Melting Point: | 230-240 °C |
| Boiling Point: | 520.1 °C at 760 mmHg |
| Flash Point: | 268.3 °C |
| Appearance: | Off-White Powder |
| PSA: | 6.48000 |
| LogP: | 8.02450 |
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| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 25℃; pH=5.8; |
- 129-74-8
buclizine dihydrochloride
| Conditions | Yield |
|---|---|
| In ethanol; water at 75℃; |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Buclizine hydrochloride, also known as Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, dihydrochloride, is an organic compound with the formula C28H35Cl3N2. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 204-962-4. With the CAS registry number 129-74-8, its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine dihydrochloride.
Physical properties of Buclizine hydrochloride: (1)ACD/LogP: 6.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.2; (4)ACD/LogD (pH 7.4): 6.17; (5)ACD/BCF (pH 5.5): 3031.99; (6)ACD/BCF (pH 7.4): 28074.86; (7)ACD/KOC (pH 5.5): 5562.42; (8)ACD/KOC (pH 7.4): 51505.54; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 6; (11)Flash Point: 268.3 °C; (12)Enthalpy of Vaporization: 79.3 kJ/mol; (13)Boiling Point: 520.1 °C at 760 mmHg; (14)Vapour Pressure: 6.44E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl.Cl
(2)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
(3)InChIKey: SDBHDSZKNVDKNU-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 430mg/kg (430mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 43, Pg. 653, 1954. |
| mouse | LD50 | oral | 2100mg/kg (2100mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 43, Pg. 653, 1954. |