8006-4318 Screening compound: 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoic acid

8006-4318 Screening compound: 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoic acid
8006-4318 Screening compound: 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4318
4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoic 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

8006-4318

Molecular Formula

C21H21N3O4 (C21 H21 N3 O4)

Compound Name

4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoic acid

IUPAC name

4-[25-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoic acid

SMILES

OC(c(cc1)ccc1N(C(CC1N(CC2)CCN2c2ccccc2)=O)C1=O)=O

InChI

InChI=1S/C21H21N3O4/c25-19-14-18(20(26)24(19)17-8-6-15(7-9-17)21(27)28)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,27,28)/t18-/m0/s1

InChI Key

KZQSSDATSUZMMO-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00759057

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.705

Distribution Coefficient, logD

-0.690

Water Solubility, LogSw

-2.00

Polar Surface Area

63.656

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

6.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

8006-4318 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-4318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4318?
Check Price and Availability of 8006-4318, 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 8006-4318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4318
  • 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 8006-4318 available by request