3057-1788 Screening compound: 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

3057-1788 Screening compound: 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one
3057-1788 Screening compound: 3-(4-tert-butylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3057-1788
3-(4-tert-butylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3057-1788

Molecular Formula

C25H26F3NO4 (C25 H26 F3 NO4)

Compound Name

3-(4-tert-butylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

IUPAC name

3-(4-tert-butylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

SMILES

CC(C)(C)c(cc1)ccc1OC1=C(C(F)(F)F)Oc(c(CN2CCCC2)c(cc2)O)c2C1=O

InChI

InChI=1S/C25H26F3NO4/c1-24(2,3)15-6-8-16(9-7-15)32-22-20(31)17-10-11-19(30)18(14-29-12-4-5-13-29)21(17)33-23(22)25(26,27)28/h6-11,30H,4-5,12-14H2,1-3H3

InChI Key

UHRRDZJUZYVRPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02067497

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.117

Distribution Coefficient, logD

4.779

Water Solubility, LogSw

-5.28

Polar Surface Area

47.946

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

9.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

3057-1788 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3057-1788 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3057-1788?
Check Price and Availability of 3057-1788, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3057-1788 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3057-1788
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3057-1788
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3057-1788 available by request