8003-4560 Screening compound: 6-amino-5,7-dicyano-8-[2-(trifluoromethyl)phenyl]-8,8a-dihydro-1H-isothiochromen-7(3H)-yl cyanide

8003-4560 Screening compound: 6-amino-5,7-dicyano-8-[2-(trifluoromethyl)phenyl]-8,8a-dihydro-1H-isothiochromen-7(3H)-yl cyanide
8003-4560 Screening compound: 6-amino-5,7-dicyano-8-[2-(trifluoromethyl)phenyl]-8,8a-dihydro-1H-isothiochromen-7(3H)-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-4560
6-amino-5,7-dicyano-8-[2-(trifluoromethyl)phenyl]-8,8a-dihydro-1H-isothiochromen-7(3H)-yl cyanide

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

8003-4560

Molecular Formula

C19H13F3N4S (C19 H13 F3 N4 S)

Compound Name

6-amino-5,7-dicyano-8-[2-(trifluoromethyl)phenyl]-8,8a-dihydro-1H-isothiochromen-7(3H)-yl cyanide

IUPAC name

6-amino-8-[2-(trifluoromethyl)phenyl]-3788a-tetrahydro-1H-isothiochromene-577-tricarbonitrile

SMILES

NC(C(C(C1C2=CCSC1)c1c(C(F)(F)F)cccc1)(C#N)C#N)=C2C#N

InChI

InChI=1S/C19H13F3N4S/c20-19(21,22)15-4-2-1-3-12(15)16-14-8-27-6-5-11(14)13(7-23)17(26)18(16,9-24)10-25/h1-5,14,16H,6,8,26H2

InChI Key

UAPYAUOPIUSTSK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00743868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.747

Distribution Coefficient, logD

3.747

Water Solubility, LogSw

-4.41

Polar Surface Area

72.355

Acid Dissociation Constant (pKa)

10.86

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.58

References: we are preparing a list of scientific research reports with 8003-4560 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-4560?
Check Price and Availability of 8003-4560, 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 8003-4560 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-4560
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-4560
  • 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 8003-4560 available by request