8011-4696 Screening compound: ethyl 2,4-dicyano-3-oxo-1-phenyl-1,2,3,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate

8011-4696 Screening compound: ethyl 2,4-dicyano-3-oxo-1-phenyl-1,2,3,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate
8011-4696 Screening compound: ethyl 2,4-dicyano-3-oxo-1-phenyl-1,2,3,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-4696
ethyl 2,4-dicyano-3-oxo-1-phenyl-1,2,3,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate

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

8011-4696

Molecular Formula

C21H20N2O3 (C21 H20 N2 O3)

Compound Name

ethyl 2,4-dicyano-3-oxo-1-phenyl-1,2,3,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate

IUPAC name

ethyl 24-dicyano-3-oxo-1-phenyl-12356788a-octahydronaphthalene-2-carboxylate

SMILES

CCOC(C(C(C(CCCC1)C1=C1C#N)c2ccccc2)(C1=O)C#N)=O

InChI

InChI=1S/C21H20N2O3/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3

InChI Key

JPWFTLNBFYFNII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00517431

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.795

Distribution Coefficient, logD

3.795

Water Solubility, LogSw

-3.94

Polar Surface Area

68.092

Acid Dissociation Constant (pKa)

20.90

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

42.86

8011-4696 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8011-4696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-4696?
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What is the minimum amount of 8011-4696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-4696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-4696
  • 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 8011-4696 available by request