E594-0213 Screening compound: 6-bromo-3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-one

E594-0213 Screening compound: 6-bromo-3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-one
E594-0213 Screening compound: 6-bromo-3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E594-0213
6-bromo-3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-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

E594-0213

Molecular Formula

C19H13BrN2O5 (C19 H13 BrN2 O5)

Compound Name

6-bromo-3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-one

IUPAC name

6-bromo-3-[3-(24-dimethoxyphenyl)-124-oxadiazol-5-yl]-2H-chromen-2-one

SMILES

COc(cc1)cc(OC)c1-c1noc(C2=Cc(cc(cc3)Br)c3OC2=O)n1

InChI

InChI=1S/C19H13BrN2O5/c1-24-12-4-5-13(16(9-12)25-2)17-21-18(27-22-17)14-8-10-7-11(20)3-6-15(10)26-19(14)23/h3-9H,1-2H3

InChI Key

QIFSHFDBTMDHID-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14901844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.23

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.296

Distribution Coefficient, logD

4.296

Water Solubility, LogSw

-4.60

Polar Surface Area

67.740

Acid Dissociation Constant (pKa)

32.38

Base Dissociation Constant (pKb)

-10.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

E594-0213 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with E594-0213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E594-0213?
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What is the minimum amount of E594-0213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E594-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E594-0213
  • 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 E594-0213 available by request