4477-0112 Screening compound: 2-(4-fluorophenyl)-1-[2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl]-1-ethanone

4477-0112 Screening compound: 2-(4-fluorophenyl)-1-[2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl]-1-ethanone
4477-0112 Screening compound: 2-(4-fluorophenyl)-1-[2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-0112
2-(4-fluorophenyl)-1-[2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl]-1-ethanone

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

4477-0112

Molecular Formula

C20H22FNO (C20 H22 FNO)

Compound Name

2-(4-fluorophenyl)-1-[2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl]-1-ethanone

IUPAC name

2-(4-fluorophenyl)-1-(224-trimethyl-1234-tetrahydroquinolin-1-yl)ethan-1-one

SMILES

CC(CC1(C)C)c(cccc2)c2N1C(Cc(cc1)ccc1F)=O

InChI

InChI=1S/C20H22FNO/c1-14-13-20(2,3)22(18-7-5-4-6-17(14)18)19(23)12-15-8-10-16(21)11-9-15/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1

InChI Key

MCPPMSTYMAKHSS-CQSZACIVSA-N

MDL Number (MFCD)

MFCD00616779

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.4

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

4.121

Distribution Coefficient, logD

4.120

Water Solubility, LogSw

-4.25

Polar Surface Area

13.797

Acid Dissociation Constant (pKa)

17.32

Base Dissociation Constant (pKb)

0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

4477-0112 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4477-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-0112?
Check Price and Availability of 4477-0112, 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 4477-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-0112
  • 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 4477-0112 available by request