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Bepotastine

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Name

Bepotastine

EINECS 200-258-5
CAS No. 125602-71-3 Density 1.269 g/cm3
PSA 62.66000 LogP 4.10810
Solubility N/A Melting Point N/A
Formula C21H25ClN2O3 Boiling Point 546.819 °C at 760 mmHg
Molecular Weight 547.072 Flash Point 284.506 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 125602-71-3 (BEPOTASTINE) Hazard Symbols N/A
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;

Article Data 21

Bepotastine 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

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