5594-2696 Screening compound: 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(4-ethylphenyl)pyrrolidine-2,5-dione

5594-2696 Screening compound: 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(4-ethylphenyl)pyrrolidine-2,5-dione
5594-2696 Screening compound: 3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(4-ethylphenyl)pyrrolidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5594-2696
3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(4-ethylphenyl)pyrrolidine-2,5-dione

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

5594-2696

Molecular Formula

C24H27N3O4 (C24 H27 N3 O4)

Compound Name

3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(4-ethylphenyl)pyrrolidine-2,5-dione

IUPAC name

3-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(4-ethylphenyl)pyrrolidine-25-dione

SMILES

CCc(cc1)ccc1N(C(CC1N2CCN(Cc(cc3)cc4c3OCO4)CC2)=O)C1=O

InChI

InChI=1S/C24H27N3O4/c1-2-17-3-6-19(7-4-17)27-23(28)14-20(24(27)29)26-11-9-25(10-12-26)15-18-5-8-21-22(13-18)31-16-30-21/h3-8,13,20H,2,9-12,14-16H2,1H3/t20-/m0/s1

InChI Key

GRLNGZDFWKCKJU-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02738095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.340

Distribution Coefficient, logD

1.960

Water Solubility, LogSw

-2.84

Polar Surface Area

52.644

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

7.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.70

5594-2696 in Drug Discovery

Included in Screening Libraries

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 5594-2696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5594-2696?
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What is the minimum amount of 5594-2696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5594-2696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5594-2696
  • 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 5594-2696 available by request