4552-4180 Screening compound: 7,7-dimethyl-5-oxo-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

4552-4180 Screening compound: 7,7-dimethyl-5-oxo-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
4552-4180 Screening compound: 7,7-dimethyl-5-oxo-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4180
7,7-dimethyl-5-oxo-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-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

4552-4180

Molecular Formula

C15H16N2OS (C15 H16 N2 OS)

Compound Name

7,7-dimethyl-5-oxo-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

IUPAC name

77-dimethyl-5-oxo-2-(prop-2-en-1-ylsulfanyl)-5678-tetrahydroquinoline-3-carbonitrile

SMILES

CC(C)(Cc(nc1SCC=C)c2cc1C#N)CC2=O

InChI

InChI=1S/C15H16N2OS/c1-4-5-19-14-10(9-16)6-11-12(17-14)7-15(2,3)8-13(11)18/h4,6H,1,5,7-8H2,2-3H3

InChI Key

WKZBRXQOJDLOHD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03293725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.379

Distribution Coefficient, logD

3.379

Water Solubility, LogSw

-3.64

Polar Surface Area

40.711

Acid Dissociation Constant (pKa)

21.76

Base Dissociation Constant (pKb)

-3.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

4552-4180 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4552-4180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4180?
Check Price and Availability of 4552-4180, 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 4552-4180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4180
  • 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 4552-4180 available by request