Fosaprepitant Dimeglumine

CAT: 1596-AR-A02329-01Size: 50 UnitsDry Ice: NoHazardous: No

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CAS Number

265121-04-8

Synonyms

(2R,3R,4R,5S) -6- (methylamino) hexane-1,2,3,4,5-pentaol hemi ((3- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholino) methyl) -5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl) phosphonate) ; [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 1-Deoxy-1- (methylamino) -D-glucitol; MK 0517

Molecular Formula

C23H22F7N4O6P. 2 C7H17NO5

Molecular Weight

614.42 2 195.22

API Name

Aprepitant

Chemical Information

Fosaprepitant Dimeglumine

Fosaprepitant dimeglumine is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting. It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-).

CAS Number	265121-04-8
PubChem CID	135564864
IUPAC Name	[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
Molecular Formula	C37H56F7N6O16P
Molecular Weight	1004.8
Topological Polar Surface Area	350
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	19
Heavy Atom Count	67
Formal Charge	0
Complexity	1130

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

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

InChIKey

VRQHBYGYXDWZDL-OOZCZQCLSA-N

Chemical Structure

2D Structure

CAS: 265121-04-8

CID: 135564864

Formula: C37H56F7N6O16P

MW: 1004.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1004.8
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	19
Exact Mass	1004.33786385
Monoisotopic Mass	1004.33786385
Topological Polar Surface Area	350 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
AR-A02341-01	Fosaprepitant-d4 Dimeglumine
AR-F10849-01	Fosaprepitant Impurity 19 Dimeglumine
AR-A02339-01	Fosaprepitant
AR-G01868-01	Gadobenate Dimeglumine
AR-A02375-01	Fosaprepitant Impurity 11 (Defluoro Fosaprepitant Benzyl Ester)
AR-F10875-01	Fosaprepitant Impurity 11 (DefluoroÂ FosaprepitantÂ BenzylÂ Ester)
AR-G01870-01	Gadobenate Dimeglumine Impurity 3
AR-F10877-01	Fosaprepitant Impurity 33
AR-F10869-01	Fosaprepitant Impurity 54
AR-F10871-01	Fosaprepitant Impurity 56

Alternative Products

Catalog	Name
012622	Fosaprepitant Dimeglumine
HY-14407A-01	Fosaprepitant (dimeglumine)
B2145-5	Fosaprepitant dimeglumine salt
HY-14407AR-01	Fosaprepitant (dimeglumine) (Standard)
450911	Fosaprepitant-d4 Dimeglumine
A11069-100	Fosaprepitant dimeglumine 100mg
A11069-25	Fosaprepitant dimeglumine 25mg
A11069-5	Fosaprepitant dimeglumine 5mg

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