7174-0047 Screening compound: 6-(benzylsulfanyl)-8,8-dimethyl-2H,3H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline

7174-0047 Screening compound: 6-(benzylsulfanyl)-8,8-dimethyl-2H,3H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline
7174-0047 Screening compound: 6-(benzylsulfanyl)-8,8-dimethyl-2H,3H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 7174-0047
6-(benzylsulfanyl)-8,8-dimethyl-2H,3H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline

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

7174-0047

Molecular Formula

C20H21NO2S (C20 H21 NO2 S)

Compound Name

6-(benzylsulfanyl)-8,8-dimethyl-2H,3H,8H,9H-[1,4]dioxino[2,3-g]isoquinoline

IUPAC name

6-(benzylsulfanyl)-88-dimethyl-2H3H8H9H-[14]dioxino[23-g]isoquinoline

SMILES

CC(C)(Cc1c2cc3OCCOc3c1)N=C2SCc1ccccc1

InChI

InChI=1S/C20H21NO2S/c1-20(2)12-15-10-17-18(23-9-8-22-17)11-16(15)19(21-20)24-13-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3

InChI Key

NGMSSYNFHBEZEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062294

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.334

Distribution Coefficient, logD

3.252

Water Solubility, LogSw

-3.59

Polar Surface Area

24.082

Acid Dissociation Constant (pKa)

25.98

Base Dissociation Constant (pKb)

6.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

7174-0047 in Drug Discovery

Included in Screening Libraries

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

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 7174-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7174-0047?
Check Price and Availability of 7174-0047, 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 7174-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7174-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7174-0047
  • 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 7174-0047 available by request