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Fosaprepitant dimeglumine

$106

  • Brand : BIOFRON

  • Catalogue Number : BN-O1252

  • Specification : 98%(HPLC)

  • CAS number : 265121-04-8

  • Formula : C30H40F7N6O10P

  • Molecular Weight : 1004.83

  • PUBCHEM ID : 15527165

  • Volume : 5mg

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Catalogue Number

BN-O1252

Analysis Method

Specification

98%(HPLC)

Storage

-20℃

Molecular Weight

1004.83

Appearance

Powder

Botanical Source

Structure Type

Category

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

Synonyms

Ivemend/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 D-glucitol, 1-deoxy-1-(m/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 D-glucitol, 1-deoxy-1-(methylamino)- (1:2)/acide (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonique - (2R,3R,4R,5S)-6-(methylamino)hexane/[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/(3-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-3-(4-fluorphenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonsaure--(2R,3R,4R,5S)-6-(methylamino)hexan-1,2,3,4,5-pentol(1:2)/(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid - (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (1:2)/acide (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonique - (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (1:2)/fosaprepitant dimeglumine/Fosaprepitant dimeglumine (USAN)/Proemend (TN)/(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)phosphonic acid - 1-deoxy-1-(methylamino)-D-glucitol (1:2)/Phosphonic acid, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-4,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-, compd. with D-glucitol, 1-deoxy-1-(methylamino)- (1:2)/MK-0517/(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid - 1-deoxy-1-(methylamino)-D-glucitol (1:2)/Fosaprepitant dimeglumine salt/Fosaprepitant meglumine/Fosaprepitant (dimeglumine)

IUPAC Name

Density

Solubility

Flash Point

Boiling Point

Melting Point

InChl

InChl Key

VRQHBYGYXDWZDL-OOZCZQCLSA-N

WGK Germany

RID/ADR

HS Code Reference

Personal Projective Equipment

Correct Usage

For Reference Standard and R&D, Not for Human Use Directly.

Meta Tag

provides coniferyl ferulate(CAS#:265121-04-8) MSDS, density, melting point, boiling point, structure, formula, molecular weight etc. Articles of coniferyl ferulate are included as well.>> amp version: coniferyl ferulate

No Technical Documents Available For This Product.

PMID

30225130

Abstract

A large number of structural determinations of compounds containing 2-hy­droxy-3,5-di­nitro­benzoic acid (I) and its various deprotonated forms, 2-hy­droxy-3,5-di­nitro­benzoate (II) or 2-carb­oxy-4,6-di­nitro­phenolate (III), are biased. The reason for the bias follows from incorrectly applied constraints or restraints on the bridging hydrogen, which is involved in the intra­molecular hydrogen bond between the neighbouring carb­oxy­lic/carboxyl­ate and oxo/hy­droxy groups. This hydrogen bond belongs to the category of resonance-assisted hydrogen bonds. The present article suggests corrections for the following structure determinations that have been published in Acta Crystallographica: DUJZAK, JEVNAA, LUDFUL, NUQVEB, QIQJAD, SAFGUD, SEDKET, TIYZIM, TUJPEV, VABZIJ, WADXOR, YAXPOE [refcodes are taken from the Cambridge Structural Database [CSD; Groom et al. (2016 ▸). Acta Cryst. B72, 171-179]. The structural features of the title mol­ecules in all the retrieved structures, together with structures that contain 3,5-di­nitro-2-oxidobenzoate (IV), are discussed. Attention is paid to the localization of the above-mentioned bridging hydrogen, which can be situated closer to the O atom of the carboxyl­ate/carb­oxy­lic group or that of the hy­droxy/oxo group. In some cases, it is disordered between the two O atoms. The position of the bridging hydrogen seems to be dependent on the pK a(base) although with exceptions. A stronger basicity enhances the probability of the presence of a phenolate (III). The present article examines the problem of the refinement of such a bridging hydrogen as well as that of the hydrogen atoms involved in the hy­droxy and primary and secondary amine groups. It appears that the best model, in many cases, is obtained by fixing the hydrogen-atom position found in the difference electron-density map while refining its isotropic displacement parameter.

KEYWORDS

crystal structure, resonance-assisted hydrogen bonds, refinement constraints, 2-hy­droxy-3,5-di­nitro­benzoic acid, 2-hy­droxy-3,5-di­nitro­benzoate, 2-carb­oxy-4,6-di­nitro­phenolate, 3,5-di­nitro-2-oxidobenzoate

Title

A resonance-assisted intra­molecular hydrogen bond in compounds containing 2-hy­droxy-3,5-di­nitro­benzoic acid and its various deprotonated forms: redetermination of several related structures

Author

Jan Fabrya,*

Publish date

2018 Sep 1


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