Fosaprepitant dimeglumine salt - ≥99% , Neurokinin 1 receptor antagonist, CAS No.265121-04-8, Neurokinin 1 receptor antagonist

CAS: 265121-04-8 Cat. No.: F129424 Molecular Weight: 1004.83 EC Number: 682-419-4 PubChem CID: 135564864

GRADE & PURITY ≥99%

Synonyms

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) | (3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Fosaprepitant is a water-soluble phosphoryl prodrug for Aprepitant which is a NK1 antagonist.

Specifications

Synonyms

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) | (3-(((2R, 3S)-2-((1R)-1-(3, 5-bis(trifluoro

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Neurokinin 1 receptor antagonist

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O
• 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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• InChIKey: VRQHBYGYXDWZDL-OOZCZQCLSA-N
• 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
• Isomeric 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
• Alternate CAS: 172673-20-0
• PubChem CID: 135564864
• Molecular Weight: 1004.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Trifluoromethylbenzenes Aralkylamines Fluorobenzenes Aryl fluorides Monosaccharides Triazoles 1,3-aminoalcohols Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Polyols Acetals Oxacyclic compounds Azacyclic compounds Dialkylamines Primary alcohols Alkyl fluorides Organopnictogen compounds Organofluorides Organic zwitterions Hydrocarbon derivatives Organic salts Organic oxides
• Molecular Framework: Not available
• Substituents: Phenylmorpholine - Trifluoromethylbenzene - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Monosaccharide - Benzenoid - 1,3-aminoalcohol - Azole - Heteroaromatic compound - 1,2,4-triazole - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Azacycle - Polyol - Oxacycle - Secondary aliphatic amine - Acetal - Organic salt - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Organic zwitterion - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• External Descriptors: organoammonium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 201 mg/mL Water 135 mg/mL Ethanol
• Molecular Weight: 1004.800 g/mol
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 27
• Rotatable Bond Count: 19
• Exact Mass: 1004.34 Da
• Monoisotopic Mass: 1004.34 Da
• Topological Polar Surface Area: 350.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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