8005-8630 Screening compound: 4-((E)-1-{4-[(4-bromobenzyl)oxy]phenyl}methylidene)-3-methyl-5(4H)-isoxazolone

8005-8630 Screening compound: 4-((E)-1-{4-[(4-bromobenzyl)oxy]phenyl}methylidene)-3-methyl-5(4H)-isoxazolone
8005-8630 Screening compound: 4-((E)-1-{4-[(4-bromobenzyl)oxy]phenyl}methylidene)-3-methyl-5(4H)-isoxazolone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-8630
4-((E)-1-{4-[(4-bromobenzyl)oxy]phenyl}methylidene)-3-methyl-5(4H)-isoxazolone

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

8005-8630

Molecular Formula

C18H14BrNO3 (C18 H14 BrNO3)

Compound Name

4-((E)-1-{4-[(4-bromobenzyl)oxy]phenyl}methylidene)-3-methyl-5(4H)-isoxazolone

IUPAC name

(4E)-4-({4-[(4-bromophenyl)methoxy]phenyl}methylidene)-3-methyl-45-dihydro-12-oxazol-5-one

SMILES

CC(/C1=C\c(cc2)ccc2OCc(cc2)ccc2Br)=NOC1=O

InChI

InChI=1S/C18H14BrNO3/c1-12-17(18(21)23-20-12)10-13-4-8-16(9-5-13)22-11-14-2-6-15(19)7-3-14/h2-10H,11H2,1H3

InChI Key

ZNIITYRNZFDPMC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00469184

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.22

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.260

Distribution Coefficient, logD

4.260

Water Solubility, LogSw

-4.48

Polar Surface Area

42.364

Acid Dissociation Constant (pKa)

27.38

Base Dissociation Constant (pKb)

-4.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

8005-8630 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8005-8630 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-8630?
Check Price and Availability of 8005-8630, 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 8005-8630 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-8630
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-8630
  • 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 8005-8630 available by request