R054-0017 Screening compound: 7-(ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one

R054-0017 Screening compound: 7-(ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one
R054-0017 Screening compound: 7-(ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound R054-0017
7-(ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-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

R054-0017

Molecular Formula

C13H12F3NO2 (C13 H12 F3 NO2)

Compound Name

7-(ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one

IUPAC name

7-(ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one

SMILES

CCNc(c(C)c1)cc(O2)c1C(C(F)(F)F)=CC2=O

InChI

InChI=1S/C13H12F3NO2/c1-3-17-10-6-11-8(4-7(10)2)9(13(14,15)16)5-12(18)19-11/h4-6,17H,3H2,1-2H3

InChI Key

NRZJOTSUPLCYDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00051347

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

271.24

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.949

Distribution Coefficient, logD

2.949

Water Solubility, LogSw

-3.21

Polar Surface Area

30.080

Acid Dissociation Constant (pKa)

19.74

Base Dissociation Constant (pKb)

5.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

R054-0017 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with R054-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound R054-0017?
Check Price and Availability of R054-0017, 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 R054-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for R054-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for R054-0017
  • 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 R054-0017 available by request