CAS No.90729-43-4,Ebastine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	90729-43-4
Name:	Ebastine
Article Data:	6

Formula:	C₃₂H₃₉NO₂
Molecular Weight:	469.667
Synonyms:	Kestine (TN);LAS W-090;Ebastine (JAN/USAN);1-Butanone,1-[4-(1,1-dimethylethyl)phenyl]- 4-[4-(diphenylmethoxy)-1-piperidinyl]-;Kestine;Ebastel;4-Diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine;Ebastine [USAN:INN];1-(4-(1,1-Dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-1-butanone;Ebastina [Spanish];RP 64305;4-(4-benzhydryloxy-1-piperidyl)-1-(4-tert-butylphenyl)butan-1-one;1-Butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-;1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one;1-butanone, 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-;4-[4-(Diphenylmethoxy)-1-piperidinyl]-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanone;4'-tert-Butyl-4-[4-(diphenylmethoxy)piperidino]butyrophenone;Ebastin;
EINECS:	635-609-6
Density:	1.09 g/cm³
Melting Point:	80-82 °C
Boiling Point:	596.3 °C at 760 mmHg
Flash Point:	314.5 °C
Appearance:	White to off-white powder
PSA:	29.54000
LogP:	7.15550

Raw Materials

Downstream Products

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Specification

The Ebastine, with the CAS registry number 90729-43-4, has the systematic name of 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one. It is a kind of white to off-white powder, and belongs to the following product categories: Active Pharmaceutical Ingredients; Intermediates & Fine Chemicals; Pharmaceuticals. And the molecular formula of this chemical is C₃₂H₃₉NO₂.

The physical properties of Ebastine are as following: (1)ACD/LogP: 7.79; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.06; (4)ACD/LogD (pH 7.4): 6.68; (5)ACD/BCF (pH 5.5): 902.05; (6)ACD/BCF (pH 7.4): 37990.73; (7)ACD/KOC (pH 5.5): 757.58; (8)ACD/KOC (pH 7.4): 31906.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 144.65 cm³; (15)Molar Volume: 428.5 cm³; (16)Polarizability: 57.34×10^-24cm³; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 314.5 °C; (20)Enthalpy of Vaporization: 88.85 kJ/mol; (21)Boiling Point: 596.3 °C at 760 mmHg; (22)Vapour Pressure: 3.47E-14 mmHg at 25°C.

Preparation and uses of Ebastine: It can start with the alkylation of 4-piperidinol with compound (I) to give compound (II). And then alkylate the compound (II) with diphenylmethyl bromide, the aim product is obtained.

→Ebastine

Uses of Ebastine: It is usually used as non-sedating H1 antihistamine mainly for allergic rhinitis and chronic idiopathic urticaria. It does not penetrate the blood-brain barrier and thus allows an effective block of the H1 receptor in peripheral tissue without a central side effect.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C(C)(C)C)CCCN4CCC(OC(c2ccccc2)c3ccccc3)CC4
(2)InChI: InChI=1/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
(3)InChIKey: MJJALKDDGIKVBE-UHFFFAOYAY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	> 160mg/kg (160mg/kg)		Medicamentos de Actualidad. Vol. 28(Suppl,
mammal (species unspecified)	LD50	intraperitoneal	500mg/kg (500mg/kg)		Drugs of the Future. Vol. 15, Pg. 674, 1990.
mammal (species unspecified)	LD50	oral	> 4gm/kg (4000mg/kg)		Drugs of the Future. Vol. 15, Pg. 674, 1990.
mouse	LD50	intraperitoneal	446mg/kg (446mg/kg)		Medicamentos de Actualidad. Vol. 28(Suppl,
mouse	LD50	oral	> 4gm/kg (4000mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE	Medicamentos de Actualidad. Vol. 28(Suppl,
mouse	LD50	subcutaneous	> 5gm/kg (5000mg/kg)		Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 22, Pg. 1143, 1994.
rat	LD50	intraperitoneal	496mg/kg (496mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 22, Pg. 1143, 1994.
rat	LD50	oral	> 4gm/kg (4000mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE	Medicamentos de Actualidad. Vol. 28(Suppl,
rat	LD50	subcutaneous	> 5gm/kg (5000mg/kg)		Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 22, Pg. 1143, 1994.