F454-0021 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

F454-0021 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
F454-0021 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound F454-0021
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

F454-0021

Molecular Formula

C18H14N2O4 (C18 H14 N2 O4)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

1-(23-dihydro-14-benzodioxin-6-yl)-25-dioxo-125678-hexahydroquinoline-3-carbonitrile

SMILES

N#CC1=CC(C(CCC2)=O)=C2N(c(cc2)cc3c2OCCO3)C1=O

InChI

InChI=1S/C18H14N2O4/c19-10-11-8-13-14(2-1-3-15(13)21)20(18(11)22)12-4-5-16-17(9-12)24-7-6-23-16/h4-5,8-9H,1-3,6-7H2

InChI Key

AIBQCASRYPXRTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14954842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.737

Distribution Coefficient, logD

0.737

Water Solubility, LogSw

-1.64

Polar Surface Area

61.459

Acid Dissociation Constant (pKa)

21.27

Base Dissociation Constant (pKb)

-5.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

F454-0021 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F454-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F454-0021?
Check Price and Availability of F454-0021, 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 F454-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F454-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F454-0021
  • 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 F454-0021 available by request