8011-1012 Screening compound: 5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

8011-1012 Screening compound: 5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
8011-1012 Screening compound: 5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-1012
5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-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

8011-1012

Molecular Formula

C17H14N4O3 (C17 H14 N4 O3)

Compound Name

5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

IUPAC name

5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-122-tricarbonitrile

SMILES

COc1ccc(C(CC(CC23C#N)(NC2=O)O)C3(C#N)C#N)cc1

InChI

InChI=1S/C17H14N4O3/c1-24-12-4-2-11(3-5-12)13-6-17(23)7-15(8-18,14(22)21-17)16(13,9-19)10-20/h2-5,13,23H,6-7H2,1H3,(H,21,22)

InChI Key

TUBSHGMYUSIEGO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01944327

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.991

Distribution Coefficient, logD

0.991

Water Solubility, LogSw

-1.96

Polar Surface Area

100.823

Acid Dissociation Constant (pKa)

10.90

Base Dissociation Constant (pKb)

-6.18

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

41.20

8011-1012 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 8011-1012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-1012?
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What is the minimum amount of 8011-1012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-1012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-1012
  • 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 8011-1012 available by request