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MedKoo Cat#: 555157 | Name: BI-653048 phosphate

Description:

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

BI-653048 is a glucocorticoid agonist.

Chemical Structure

BI-653048 phosphate
BI-653048 phosphate
CAS#1198784-72-3 (free base)

Theoretical Analysis

MedKoo Cat#: 555157

Name: BI-653048 phosphate

CAS#: 1198784-72-3 (free base)

Chemical Formula: C23H28F4N3O8PS

Exact Mass:

Molecular Weight: 613.52

Elemental Analysis: C, 45.03; H, 4.60; F, 12.39; N, 6.85; O, 20.86; P, 5.05; S, 5.23

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
1198784-72-3 (free base) 1198784-97-2 (phosphate)
Synonym
BI-653048; BI653048; BI 653048; BI-653,048; BI653,048; BI 653,048; BI-653048 phosphate
IUPAC/Chemical Name
(R)-2-(4-((5-(Ethylsulfonyl)-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl)-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-5-fluorobenzamide phosphate
InChi Key
DPIBBVZDLOOJRM-FTBISJDPSA-N
InChi Code
InChI=1S/C23H25F4N3O4S.H3O4P/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31;1-5(2,3)4/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31);(H3,1,2,3,4)/t22-;/m0./s1
SMILES Code
O=C(N)C1=CC(F)=CC=C1C(C[C@@](O)(CC(N2)=CC3=C2C=NC(S(=O)(CC)=O)=C3)C(F)(F)F)(C)C.O=P(O)(O)O
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
Soluble in DMSO
Shelf Life
>2 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
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 613.52 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
1: Bartko J, Derhaschnig U, Neels T, Nabozny GH, Harcken C, Leuschner J, De Vries F, Jilma B. Selective glucocorticoid receptor modulation inhibits cytokine responses in a canine model of mild endotoxemia. Pharmacol Res. 2017 Nov;125(Pt B):215-223. doi: 10.1016/j.phrs.2017.09.006. Epub 2017 Sep 18. PubMed PMID: 28923543. 2: Mszar NW, Mikus MS, Torker S, Haeffner F, Hoveyda AH. Electronically Activated Organoboron Catalysts for Enantioselective Propargyl Addition to Trifluoromethyl Ketones. Angew Chem Int Ed Engl. 2017 Jul 17;56(30):8736-8741. doi: 10.1002/anie.201703844. Epub 2017 Jun 21. PubMed PMID: 28560721; PubMed Central PMCID: PMC5535737. 3: Fandrick DR, Reeves JT, Bakonyi JM, Nyalapatla PR, Tan Z, Niemeier O, Akalay D, Fandrick KR, Wohlleben W, Ollenberger S, Song JJ, Sun X, Qu B, Haddad N, Sanyal S, Shen S, Ma S, Byrne D, Chitroda A, Fuchs V, Narayanan BA, Grinberg N, Lee H, Yee N, Brenner M, Senanayake CH. Zinc catalyzed and mediated asymmetric propargylation of trifluoromethyl ketones with a propargyl boronate. J Org Chem. 2013 Apr 19;78(8):3592-615. doi: 10.1021/jo400080y. Epub 2013 Apr 1. PubMed PMID: 23544787. 4: Reeves JT, Fandrick DR, Tan Z, Song JJ, Rodriguez S, Qu B, Kim S, Niemeier O, Li Z, Byrne D, Campbell S, Chitroda A, DeCroos P, Fachinger T, Fuchs V, Gonnella NC, Grinberg N, Haddad N, Jäger B, Lee H, Lorenz JC, Ma S, Narayanan BA, Nummy LJ, Premasiri A, Roschangar F, Sarvestani M, Shen S, Spinelli E, Sun X, Varsolona RJ, Yee N, Brenner M, Senanayake CH. Development of a large scale asymmetric synthesis of the glucocorticoid agonist BI 653048 BS H3PO4. J Org Chem. 2013 Apr 19;78(8):3616-35. doi: 10.1021/jo400079z. Epub 2013 Apr 1. PubMed PMID: 23544738.