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| CAS No.: | 162359-56-0 |
|---|---|
| Name: | Fingolimod hydrochloride |
| Molecular Structure: | |
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| Formula: | C19H34ClNO2 |
| Molecular Weight: | 343.93 |
| Synonyms: | 1,3-Propanediol,2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride (9CI);2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diolhydrochloride;FTY 720;Fingolimod HCl;1,3-Propanediol,2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride (1:1); |
| EINECS: | 680-631-1 |
| Density: | 1.016g/cm3 |
| Melting Point: | 102-107 °C |
| Boiling Point: | 479.5 °C at 760 mmHg |
| Flash Point: | 243.8 °C |
| Appearance: | white solid |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38-52/53 |
| Safety: | 26-61 |
| PSA: | 66.48000 |
| LogP: | 4.70660 |
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Specification
1. Introduction of Fingolimod hydrochloride
The Fingolimod hydrochloride, with the CAS registry number 162359-56-0, is also known as FTY-720. It belongs to the product categories of All Inhibitors; Inhibitors; Metabolites; Pharmaceutical Intermediate; Pharmaceuticals. Its IUPAC name is called 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride. This chemical's classification codes are Immunologic Factors; Immunosuppressive Agents; Prophylaxis of Organ Rejection in Patients Receiving Allogenic Renal Transplants [sphingosine-1-phosphate receptor]. derivative of ISP-1 (myriocin), a fungal metabolite of the Chinese herb Iscaria sinclarii as well as a structural analogue of Sphingosine. It is a novel immune modulator that prolongs allograft transplant survival in numberour models by inhibitin.
2. Properties of Fingolimod hydrochloride
Physical properties of Fingolimod hydrochloride: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.89; (5)ACD/BCF (pH 5.5): 4.85; (6)ACD/BCF (pH 7.4): 24.9; (7)ACD/KOC (pH 5.5): 14.38; (8)ACD/KOC (pH 7.4): 73.9; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 15; (12)Flash Point: 243.8 °C; (13)Enthalpy of Vaporization: 78.35 kJ/mol; (14)Boiling Point: 479.5 °C at 760 mmHg; (15)Vapour Pressure: 5.28E-10 mmHg at 25°C.
3. Structure Descriptors of Fingolimod hydrochloride
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl
(2)InChI: InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H
(3)InChIKey: SWZTYAVBMYWFGS-UHFFFAOYSA-N