4204-0057 Screening compound: 2-[(3-IODOPHENYL)AMINO]-3-(PYRROLIDIN-1-YL)-1,4-DIHYDRONAPHTHALENE-1,4-DIONE

4204-0057 Screening compound: 2-[(3-IODOPHENYL)AMINO]-3-(PYRROLIDIN-1-YL)-1,4-DIHYDRONAPHTHALENE-1,4-DIONE
4204-0057 Screening compound: 2-[(3-IODOPHENYL)AMINO]-3-(PYRROLIDIN-1-YL)-1,4-DIHYDRONAPHTHALENE-1,4-DIONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 4204-0057
2-[(3-IODOPHENYL)AMINO]-3-(PYRROLIDIN-1-YL)-1,4-DIHYDRONAPHTHALENE-1,4-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

4204-0057

Molecular Formula

C20H17IN2O2 (C20 H17 IN2 O2)

Compound Name

2-[(3-IODOPHENYL)AMINO]-3-(PYRROLIDIN-1-YL)-1,4-DIHYDRONAPHTHALENE-1,4-DIONE

IUPAC name

n/a

SMILES

O=C(c(cccc1)c1C1=O)C(Nc2cccc(I)c2)=C1N1CCCC1

InChI

InChI=1S/C20H17IN2O2/c21-13-6-5-7-14(12-13)22-17-18(23-10-3-4-11-23)20(25)16-9-2-1-8-15(16)19(17)24/h1-2,5-9,12,22H,3-4,10-11H2

InChI Key

WCWQILJCRSPIOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03016445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.27

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.849

Distribution Coefficient, logD

4.663

Water Solubility, LogSw

-4.77

Polar Surface Area

39.300

Acid Dissociation Constant (pKa)

7.73

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

4204-0057 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 4204-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4204-0057?
Check Price and Availability of 4204-0057, 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 4204-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4204-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4204-0057
  • 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 4204-0057 available by request