4513-0075 Screening compound: 1-(2-phenylethynyl)-9,10-dihydroanthracene-9,10-dione

4513-0075 Screening compound: 1-(2-phenylethynyl)-9,10-dihydroanthracene-9,10-dione
4513-0075 Screening compound: 1-(2-phenylethynyl)-9,10-dihydroanthracene-9,10-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4513-0075
1-(2-phenylethynyl)-9,10-dihydroanthracene-9,10-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

4513-0075

Molecular Formula

C22H12O2 (C22 H12 O2)

Compound Name

1-(2-phenylethynyl)-9,10-dihydroanthracene-9,10-dione

IUPAC name

1-(2-phenylethynyl)-910-dihydroanthracene-910-dione

SMILES

O=C(c1c2cccc1)c1cccc(C#Cc3ccccc3)c1C2=O

InChI

InChI=1S/C22H12O2/c23-21-17-10-4-5-11-18(17)22(24)20-16(9-6-12-19(20)21)14-13-15-7-2-1-3-8-15/h1-12H

InChI Key

UFGJXIRNVAPIBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00544215

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

308.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.866

Distribution Coefficient, logD

5.866

Water Solubility, LogSw

-6.05

Polar Surface Area

25.909

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

4513-0075 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiparasite Library (23996 compounds)

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4513-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4513-0075?
Check Price and Availability of 4513-0075, 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 4513-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4513-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4513-0075
  • 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 4513-0075 available by request