8019-9802 Screening compound: 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.0~1,7~]tridecane-8,9,9-tricarbonitrile

8019-9802 Screening compound: 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.0~1,7~]tridecane-8,9,9-tricarbonitrile
8019-9802 Screening compound: 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.0~1,7~]tridecane-8,9,9-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-9802
13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.0~1,7~]tridecane-8,9,9-tricarbonitrile

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

8019-9802

Molecular Formula

C20H18N4O2 (C20 H18 N4 O2)

Compound Name

13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.0~1,7~]tridecane-8,9,9-tricarbonitrile

IUPAC name

13-imino-10-phenyl-1112-dioxatricyclo[6.3.2.0^{17}]tridecane-899-tricarbonitrile

SMILES

N=C(C(C1CCCCC2)(C3(C#N)C#N)C#N)OC12OC3c1ccccc1

InChI

InChI=1S/C20H18N4O2/c21-11-18(12-22)16(14-7-3-1-4-8-14)25-20-10-6-2-5-9-15(20)19(18,13-23)17(24)26-20/h1,3-4,7-8,15-16,24H,2,5-6,9-10H2

InChI Key

DSWYUGSSEJEZIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03693277

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.286

Distribution Coefficient, logD

3.286

Water Solubility, LogSw

-3.49

Polar Surface Area

84.345

Acid Dissociation Constant (pKa)

15.77

Base Dissociation Constant (pKb)

2.30

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

50.00

8019-9802 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8019-9802 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-9802?
Check Price and Availability of 8019-9802, 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 8019-9802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-9802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-9802
  • 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 8019-9802 available by request