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| CAS No.: | 125602-71-3 |
|---|---|
| Name: | BEPOTASTINE |
| Molecular Structure: | |
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| Formula: | C21H25ClN2O3 |
| Molecular Weight: | 547.072 |
| Synonyms: | (+)-4-(((S)-p-Chloro-2-pyridylbenzyl)oxy)-1-piperidinebutyric Acid;4-{4-[(S)-(4-Chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid; |
| EINECS: | 200-258-5 |
| Density: | 1.269 g/cm3 |
| Boiling Point: | 546.819 °C at 760 mmHg |
| Flash Point: | 284.506 °C |
| PSA: | 62.66000 |
| LogP: | 4.10810 |
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Specification
The Bepotastine, with the CAS registry number 125602-71-3, has the systematic name of 4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid. And the molecular formula of this chemical is C21H25ClN2O3. It is an antihistamine, and was approved in Japan for use in the treatment of allergic rhinitis and uriticaria/puritus.
The physical properties of Bepotastine are as following: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 1.14; (7)ACD/KOC (pH 5.5): 7.22; (8)ACD/KOC (pH 7.4): 7.41; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 51.66 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 105.58 cm3; (15)Molar Volume: 306.5 cm3; (16)Polarizability: 41.85×10-24cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 284.5 °C; (20)Enthalpy of Vaporization: 86.93 kJ/mol; (21)Boiling Point: 546.8 °C at 760 mmHg; (22)Vapour Pressure: 8.63E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)[C@H](OC2CCN(CCCC(=O)O)CC2)c3ncccc3
(2)InChI: InChI=1/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1
(3)InChIKey: YWGDOWXRIALTES-NRFANRHFBA