8012-0353 Screening compound: 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

8012-0353 Screening compound: 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
8012-0353 Screening compound: 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0353
3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-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

8012-0353

Molecular Formula

C17H13FN4O2 (C17 H13 FN4 O2)

Compound Name

3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

IUPAC name

3-(3-fluorophenyl)-5-imino-17-dimethyl-26-dioxabicyclo[2.2.2]octane-488-tricarbonitrile

SMILES

CC(C(C)(OC(C12C#N)c3cccc(F)c3)OC1=N)C2(C#N)C#N

InChI

InChI=1S/C17H13FN4O2/c1-10-15(2)23-13(11-4-3-5-12(18)6-11)17(9-21,14(22)24-15)16(10,7-19)8-20/h3-6,10,13,22H,1-2H3

InChI Key

AWVORNMBFSSLOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02933670

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.31

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

2.380

Distribution Coefficient, logD

2.379

Water Solubility, LogSw

-2.72

Polar Surface Area

84.245

Acid Dissociation Constant (pKa)

15.60

Base Dissociation Constant (pKb)

4.96

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

41.18

8012-0353 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-0353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0353?
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What is the minimum amount of 8012-0353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0353
  • 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 8012-0353 available by request