3453-0706 Screening compound: methyl 2-{[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

3453-0706 Screening compound: methyl 2-{[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate
3453-0706 Screening compound: methyl 2-{[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3453-0706
methyl 2-{[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

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

3453-0706

Molecular Formula

C19H12BrF3O6 (C19 H12 BrF3 O6)

Compound Name

methyl 2-{[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

IUPAC name

methyl 2-{[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

SMILES

COC(COc(cc1)cc(OC(C(F)(F)F)=C2Oc(cccc3)c3Br)c1C2=O)=O

InChI

InChI=1S/C19H12BrF3O6/c1-26-15(24)9-27-10-6-7-11-14(8-10)29-18(19(21,22)23)17(16(11)25)28-13-5-3-2-4-12(13)20/h2-8H,9H2,1H3

InChI Key

PLPCTDSARKEXAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.2

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.034

Distribution Coefficient, logD

4.034

Water Solubility, LogSw

-4.36

Polar Surface Area

55.779

Acid Dissociation Constant (pKa)

24.27

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

3453-0706 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 3453-0706 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3453-0706?
Check Price and Availability of 3453-0706, 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 3453-0706 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3453-0706
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3453-0706
  • 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 3453-0706 available by request