8009-5543 Screening compound: 2-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzonitrile

8009-5543 Screening compound: 2-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzonitrile
8009-5543 Screening compound: 2-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-5543
2-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzonitrile

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

8009-5543

Molecular Formula

C16H12N2O4 (C16 H12 N2 O4)

Compound Name

2-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzonitrile

IUPAC name

2-[1-(hydroxymethyl)-35-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl]benzonitrile

SMILES

N#Cc(cccc1)c1N(C(C(C12)C3OC2(CO)C=C3)=O)C1=O

InChI

InChI=1S/C16H12N2O4/c17-7-9-3-1-2-4-10(9)18-14(20)12-11-5-6-16(8-19,22-11)13(12)15(18)21/h1-6,11-13,19H,8H2

InChI Key

UNDJPBBSRIWKRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01802298

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.070

Distribution Coefficient, logD

0.070

Water Solubility, LogSw

-2.08

Polar Surface Area

70.866

Acid Dissociation Constant (pKa)

14.11

Base Dissociation Constant (pKb)

-8.76

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

31.30

8009-5543 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Fragment Library (4274 compounds)

CNS MPO Library (28609 compounds)

Nucleoside Mimetics Library (2197 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
  • Fragments
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Antiviral
  • Infections
  • Cancer
  • Immune system

References: we are preparing a list of scientific research reports with 8009-5543 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-5543?
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What is the minimum amount of 8009-5543 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-5543
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-5543
  • 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 8009-5543 available by request