4052-2458 Screening compound: 5-HYDROXY-7-(4-METHYLPHENYL)-1,3-BENZOXATHIOL-2-ONE

4052-2458 Screening compound: 5-HYDROXY-7-(4-METHYLPHENYL)-1,3-BENZOXATHIOL-2-ONE
4052-2458 Screening compound: 5-HYDROXY-7-(4-METHYLPHENYL)-1,3-BENZOXATHIOL-2-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-2458
5-HYDROXY-7-(4-METHYLPHENYL)-1,3-BENZOXATHIOL-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

4052-2458

Molecular Formula

C14H10O3S (C14 H10 O3 S)

Compound Name

5-HYDROXY-7-(4-METHYLPHENYL)-1,3-BENZOXATHIOL-2-ONE

IUPAC name

n/a

SMILES

Cc(cc1)ccc1-c1cc(O)cc(S2)c1OC2=O

InChI

InChI=1S/C14H10O3S/c1-8-2-4-9(5-3-8)11-6-10(15)7-12-13(11)17-14(16)18-12/h2-7,15H,1H3

InChI Key

RUCVHWRDFXVMMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01829109

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

258.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.918

Distribution Coefficient, logD

3.914

Water Solubility, LogSw

-3.97

Polar Surface Area

39.340

Acid Dissociation Constant (pKa)

9.41

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

4052-2458 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4052-2458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-2458?
Check Price and Availability of 4052-2458, 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 4052-2458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-2458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-2458
  • 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 4052-2458 available by request