MedKoo Cat#: 413569 | Name: Desfluoro aprepitant

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Desfluoro aprepitant is a biochemical

Chemical Structure

Desfluoro aprepitant
Desfluoro aprepitant
CAS#170729-76-7

Theoretical Analysis

MedKoo Cat#: 413569

Name: Desfluoro aprepitant

CAS#: 170729-76-7

Chemical Formula: C23H22F6N4O3

Exact Mass: 516.1596

Molecular Weight: 516.44

Elemental Analysis: C, 53.49; H, 4.29; F, 22.07; N, 10.85; O, 9.29

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Related CAS #
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Synonym
Desfluoro aprepitant; UNII-I8ZN5S5LTS
IUPAC/Chemical Name
3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-phenyl-4-morpholinyl)methyl)-1,2-dihydro-
InChi Key
YOBMIXIISZAQGF-CAYVGHNUSA-N
InChi Code
InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19+,20-/m1/s1
SMILES Code
O=C1NNC(CN2[C@@H](C3=CC=CC=C3)[C@@H](O[C@@H](C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)C)OCC2)=N1
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 516.44 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL