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| CAS No.: | 158876-82-5 |
|---|---|
| Name: | Rupatadine fumarate |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C26H26ClN3 |
| Molecular Weight: | 415.966 |
| Synonyms: | Rupatadine;8-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridyl)methyl)-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine;UNII-2AE8M83G3E; |
| EINECS: | 825-304-8 |
| Density: | 1.233 g/cm3 |
| Melting Point: | 58-61 °C |
| Boiling Point: | 586.4 °C at 760 mmHg |
| Flash Point: | 308.4 °C |
| Appearance: | off-white powder |
| PSA: | 29.02000 |
| LogP: | 5.57280 |
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Specification
The Rupatadine, with the cas registry number 158876-82-5, has the systematic name of 8-chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine. This is a kind of off-white powder, and its product categories are various, including Pharmaceutical material and intermeidates; APIs; Heterocyclic Compounds; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Rupatadine. Besides, it is usually used as dual antagonist of histamine H1 and platelet-activating factor receptors.
The physical properties of this chemical are as follows: (1)ACD/LogP: 6.11; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 29.02; (7)Index of Refraction: 1.645; (8)Molar Refractivity: 122.35 cm3; (9)Molar Volume: 337.2 cm3; (10)Polarizability: 48.5 ×10-24 cm3; (11)Surface Tension: 55.9 dyne/cm; (12)Density: 1.233 g/cm3; (13)Flash Point: 308.4 °C; (14)Enthalpy of Vaporization: 87.58 kJ/mol; (15)Boiling Point: 586.4 °C at 760 mmHg; (16)Vapour Pressure: 9.83E-14 mmHg at 25°C; (17)Exact Mass: 415.181526; (18)MonoIsotopic Mass: 415.181526; (19)Topological Polar Surface Area: 29; (20)Heavy Atom Count: 30; (21)Formal Charge: 0; (22)Complexity: 609.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
(2)InChI: InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
(3)InChIKey: WUZYKBABMWJHDL-UHFFFAOYSA-N