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CAS No.: | 131543-25-4 |
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Name: | S(-)-WIN 55 212-3 MESYLATE |
Molecular Structure: | |
Formula: | C28H30N2O6S |
Molecular Weight: | 522.61 |
Synonyms: | [(3S)-5-Methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl](naphthalen-1-yl)methanone methanesulfonate (1:1);S(-)-[2,3-Dihydro-5-methyl-3-[(4-morpholinyl)methyl]pyrrolo[1,2,3-de]-1,4-benzoxazinyl]-(1-naphthalenyl)methanone mesylate salt;Methanone, [(3S)-2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)-1,4-oxazino[2,3,4-hi]indol-6-yl]-1-naphthalenyl-, methanesulfonate (1:1); |
Boiling Point: | 627.7 °C at 760 mmHg |
Flash Point: | 333.4 °C |
Solubility: | 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 2.4 mg/mL |
Appearance: | off-white solid |
PSA: | 106.45000 |
LogP: | 5.12230 |
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The S(-)-WIN 55,212-3 mesylate salt, with the CAS registry number 131543-25-4, is also known as S(-)-[2,3-Dihydro-5-methyl-3-[(4-morpholinyl)methyl]pyrrolo[1,2,3-de]-1,4-benzoxazinyl]-(1-naphthalenyl)methanone mesylate salt. This chemical's molecular formula is C28H30N2O6S and molecular weight is 522.61. What's more, its systematic name is [(3S)-5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl](naphthalen-1-yl)methanone methanesulfonate (1:1).
Physical properties of S(-)-WIN 55,212-3 mesylate salt are: (1)ACD/LogP: 4.28; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 43.7 Å2; (7)Flash Point: 333.4 °C; (8)Enthalpy of Vaporization: 92.89 kJ/mol; (9)Boiling Point: 627.7 °C at 760 mmHg; (10)Vapour Pressure: 1.14E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)C.O=C(c2c1ccccc1ccc2)c5c4cccc3OC[C@@H](n(c34)c5C)CN6CCOCC6
(2)Std. InChI: InChI=1S/C27H26N2O3.CH4O3S/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28;1-5(2,3)4/h2-11,20H,12-17H2,1H3;1H3,(H,2,3,4)/t20-;/m0./s
(3)Std. InChIKey: FSGCSTPOPBJYSX-BDQAORGHSA-N