8020-4949 Screening compound: 3-(4-methoxybenzoyl)-1,2-benzoxazole-5,6-dicarbonitrile

8020-4949 Screening compound: 3-(4-methoxybenzoyl)-1,2-benzoxazole-5,6-dicarbonitrile
8020-4949 Screening compound: 3-(4-methoxybenzoyl)-1,2-benzoxazole-5,6-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4949
3-(4-methoxybenzoyl)-1,2-benzoxazole-5,6-dicarbonitrile

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

8020-4949

Molecular Formula

C17H9N3O3 (C17 H9 N3 O3)

Compound Name

3-(4-methoxybenzoyl)-1,2-benzoxazole-5,6-dicarbonitrile

IUPAC name

3-(4-methoxybenzoyl)-12-benzoxazole-56-dicarbonitrile

SMILES

COc(cc1)ccc1C(c1noc(cc2C#N)c1cc2C#N)=O

InChI

InChI=1S/C17H9N3O3/c1-22-13-4-2-10(3-5-13)17(21)16-14-6-11(8-18)12(9-19)7-15(14)23-20-16/h2-7H,1H3

InChI Key

UXHAALHGHFOADO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD25975966

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.032

Distribution Coefficient, logD

3.032

Water Solubility, LogSw

-3.46

Polar Surface Area

77.561

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

-10.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

8020-4949 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 8020-4949 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4949?
Check Price and Availability of 8020-4949, 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 8020-4949 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4949
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4949
  • 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 8020-4949 available by request