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MedKoo Cat#: 530949 | Name: ABT-546

Description:

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

ABT-546 is a endothelin receptor antagonist.

Chemical Structure

ABT-546
ABT-546
CAS#212481-66-8 (free base)

Theoretical Analysis

MedKoo Cat#: 530949

Name: ABT-546

CAS#: 212481-66-8 (free base)

Chemical Formula: C30H48N2O6

Exact Mass: 532.3512

Molecular Weight: 532.72

Elemental Analysis: C, 67.64; H, 9.08; N, 5.26; O, 18.02

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 #
212481-66-8 (free base) 223756-43-2 (HCl) 378744-69-5 (tosylate) 212481-67-9 (TFA) 322471-12-5 (2R3R4S)​ 195707-49-4 (2R3S4R) 2243501-44-0 (2R3S4R)
Synonym
ABT-546; ABT 546; ABT546.
IUPAC/Chemical Name
(2S,3R,4S)-1-(2-(dibutylamino)-2-oxoethyl)-2-(2,2-dimethylpentyl)-4-(7-methoxybenzo[d][1,3]dioxol-5-yl)pyrrolidine-3-carboxylic acid
InChi Key
OAEWNSKRLBVVBV-QSEAXJEQSA-N
InChi Code
InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
SMILES Code
O=C([C@H]1[C@H](CC(C)(CCC)C)N(C[C@@H]1C2=CC(OC)=C3OCOC3=C2)CC(N(CCCC)CCCC)=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 532.72 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: Thaete LG, Khan S, Neerhof MG. Endothelin Receptor A Antagonism Prevents Damage to Glycogen-Rich Placental Cells Following Uterine Ischemia-Reperfusion in the Rat. Reprod Sci. 2016 Nov;23(11):1518-1525. Epub 2016 Apr 28. PubMed PMID: 27130231. 2: Thaete LG, Khan S, Synowiec S, Dayton BD, Bauch J, Neerhof MG. Endothelin receptor antagonist has limited access to the fetal compartment during chronic maternal administration late in pregnancy. Life Sci. 2012 Oct 15;91(13-14):583-6. doi: 10.1016/j.lfs.2012.02.018. Epub 2012 Mar 3. PubMed PMID: 22406077. 3: Neerhof MG, Synowiec S, Khan S, Thaete LG. Impact of endothelin A receptor antagonist selectivity in chronic nitric oxide synthase inhibition-induced fetal growth restriction in the rat. Hypertens Pregnancy. 2010;29(3):284-93. doi: 10.3109/10641950902777739. PubMed PMID: 20504166; PubMed Central PMCID: PMC3589146. 4: Barnes DM, Ji J, Fickes MG, Fitzgerald MA, King SA, Morton HE, Plagge FA, Preskill M, Wagaw SH, Wittenberger SJ, Zhang J. Development of a catalytic enantioselective conjugate addition of 1,3-dicarbonyl compounds to nitroalkenes for the synthesis of endothelin-A antagonist ABT-546. Scope, mechanism, and further application to the synthesis of the antidepressant rolipram. J Am Chem Soc. 2002 Nov 6;124(44):13097-105. PubMed PMID: 12405837. 5: Wessale JL, Adler AL, Novosad EI, Calzadilla SV, Dayton BD, Marsh KC, Winn M, Jae HS, von Geldern TW, Opgenorth TJ, Wu-Wong JR. Pharmacology of endothelin receptor antagonists ABT-627, ABT-546, A-182086 and A-192621: ex vivo and in vivo studies. Clin Sci (Lond). 2002 Aug;103 Suppl 48:112S-117S. PubMed PMID: 12193067. 6: Wu-Wong JR, Dixon DB, Chiou WJ, Sorensen BK, Liu G, Jae HS, Tasker A, von Geldern TW, Winn M, Opgenorth TJ. Pharmacology of endothelin receptor antagonists ABT-627, ABT-546, A-182086 and A-192621: in vitro studies. Clin Sci (Lond). 2002 Aug;103 Suppl 48:107S-111S. PubMed PMID: 12193066. 7: Barnes DM. Development of an asymmetric Michael addition in a practical synthesis of ABT-546. Curr Opin Drug Discov Devel. 2000 Nov;3(6):818-24. PubMed PMID: 19649909.

View History

BDM31343

BDM31343