CAS No.129-74-8,BUCLIZINE, DIHYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	129-74-8
Name:	BUCLIZINE, DIHYDROCHLORIDE

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

Synthetic route

: 129-74-8
buclizine dihydrochloride

: 82-95-1
Buclifen

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water at 25℃; pH=5.8;

: 129-74-8
buclizine dihydrochloride

: buclizine monohydrochloride

Conditions

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.