3615-0189 Screening compound: ethyl 2-(5-bromo-4-{[(4Z)-1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-ethoxyphenoxy)acetate

3615-0189 Screening compound: ethyl 2-(5-bromo-4-{[(4Z)-1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-ethoxyphenoxy)acetate
3615-0189 Screening compound: ethyl 2-(5-bromo-4-{[(4Z)-1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-ethoxyphenoxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3615-0189
ethyl 2-(5-bromo-4-{[(4Z)-1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-ethoxyphenoxy)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

3615-0189

Molecular Formula

C22H20BrClN2O6 (C22 H20 BrClN2 O6)

Compound Name

ethyl 2-(5-bromo-4-{[(4Z)-1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-ethoxyphenoxy)acetate

IUPAC name

ethyl 2-(5-bromo-4-{[(4Z)-1-(3-chlorophenyl)-35-dioxopyrazolidin-4-ylidene]methyl}-2-ethoxyphenoxy)acetate

SMILES

CCOC(COc1cc(Br)c(/C=C(/C(NN2c3cc(Cl)ccc3)=O)\C2=O)cc1OCC)=O

InChI

InChI=1S/C22H20BrClN2O6/c1-3-30-18-9-13(17(23)11-19(18)32-12-20(27)31-4-2)8-16-21(28)25-26(22(16)29)15-7-5-6-14(24)10-15/h5-11H,3-4,12H2,1-2H3,(H,25,28)

InChI Key

OJAVUNHGQVRDBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02927851

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.77

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.872

Distribution Coefficient, logD

1.804

Water Solubility, LogSw

-3.55

Polar Surface Area

77.715

Acid Dissociation Constant (pKa)

6.37

Base Dissociation Constant (pKb)

-0.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

3615-0189 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3615-0189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3615-0189?
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What is the minimum amount of 3615-0189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3615-0189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3615-0189
  • 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 3615-0189 available by request