8539-0695 Screening compound: 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

8539-0695 Screening compound: 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one
8539-0695 Screening compound: 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8539-0695
2-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

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

8539-0695

Molecular Formula

C23H17BrN2O3 (C23 H17 BrN2 O3)

Compound Name

2-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

IUPAC name

2-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-methoxyphenyl)-12-dihydrophthalazin-1-one

SMILES

COc(cc1)ccc1C(c1c2cccc1)=NN(CC(c(cc1)ccc1Br)=O)C2=O

InChI

InChI=1S/C23H17BrN2O3/c1-29-18-12-8-16(9-13-18)22-19-4-2-3-5-20(19)23(28)26(25-22)14-21(27)15-6-10-17(24)11-7-15/h2-13H,14H2,1H3

InChI Key

HYXJSSINRAJIBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08529975

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.271

Distribution Coefficient, logD

4.271

Water Solubility, LogSw

-4.38

Polar Surface Area

47.986

Acid Dissociation Constant (pKa)

15.09

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

8539-0695 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 8539-0695 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8539-0695?
Check Price and Availability of 8539-0695, 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 8539-0695 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8539-0695
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8539-0695
  • 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 8539-0695 available by request