4449-0975 Screening compound: 2-(2-bromo-6-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid

4449-0975 Screening compound: 2-(2-bromo-6-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid
4449-0975 Screening compound: 2-(2-bromo-6-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4449-0975
2-(2-bromo-6-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid

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

4449-0975

Molecular Formula

C12H8BrClN2O5 (C12 H8 BrClN2 O5)

Compound Name

2-(2-bromo-6-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid

IUPAC name

2-(2-bromo-6-chloro-4-{[(4E)-25-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid

SMILES

OC(COc(c(Cl)cc(/C=C(\C(N1)=O)/NC1=O)c1)c1Br)=O

InChI

InChI=1S/C12H8BrClN2O5/c13-6-1-5(3-8-11(19)16-12(20)15-8)2-7(14)10(6)21-4-9(17)18/h1-3H,4H2,(H,17,18)(H2,15,16,19,20)

InChI Key

LKBKUNKMKALYEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03142899

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.884

Distribution Coefficient, logD

-2.353

Water Solubility, LogSw

-2.90

Polar Surface Area

85.368

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

4449-0975 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4449-0975 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4449-0975?
Check Price and Availability of 4449-0975, 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 4449-0975 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4449-0975
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4449-0975
  • 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 4449-0975 available by request