CAS No.265121-04-8,Fosaprepitant dimeglumine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	265121-04-8
Name:	Fosaprepitant dimeglumine
Article Data:	18

Formula:	C₃₇H₅₆F₇N₆O₁₆P
Molecular Weight:	1004.84
Synonyms:	MK-0517;D-Glucitol, 1-deoxy-1-(methylamino)-, (3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4- morpholinyl)methyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl)phosphonate (2:1) (salt);Phosphonic acid, (3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2);
EINECS:	682-419-4
Boiling Point:	588.9 °C at 760 mmHg
Flash Point:	310 °C
PSA:	366.08000
LogP:	-1.63060

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Specification

The Fosaprepitant dimeglumine, with the CAS registry number 265121-04-8, is also known as Bis[1-deoxy-1-(methylammonio)-D-glucitol] (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate. It belongs to the classification codes of Antiemetic; Antiemetics.This chemical's molecular formula is C₃₇H₅₆F₇N₆O₁₆P and molecular weight is 1004.83. What's more, its IUPAC name is called [5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1H-1,2,4-triazol-2-yl]phosphonic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Physical properties about Fosaprepitant dimeglumine are: (1)ACD/LogP: 2.143; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): -1.79; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 124.95 Å²; (13)Flash Point: 310 °C; (14)Enthalpy of Vaporization: 92.45 kJ/mol; (15)Boiling Point: 588.9 °C at 760 mmHg; (16)Vapour Pressure: 1.03E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)[C@H](O[C@H]4OCCN(CC/2=N/C(=O)N(N\2)P([O-])([O-])=O)[C@H]4c3ccc(F)cc3)C.O[C@@H](C[NH2+]C)[C@@H](O)[C@H](O)[C@H](O)CO.O[C@@H](C[NH2+]C)[C@@H](O)[C@H](O)[C@H](O)CO
(2) InChI: InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
(3) InChIKey: VRQHBYGYXDWZDL-OOZCZQCLSA-N