4456-0016 Screening compound: 2-chloro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

4456-0016 Screening compound: 2-chloro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
4456-0016 Screening compound: 2-chloro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,4-dihydronaphthalene-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4456-0016
2-chloro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

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

4456-0016

Molecular Formula

C18H15ClO4 (C18 H15 ClO4)

Compound Name

2-chloro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

IUPAC name

2-chloro-3-(2-hydroxy-44-dimethyl-6-oxocyclohex-1-en-1-yl)-14-dihydronaphthalene-14-dione

SMILES

CC(C)(CC1=O)CC(O)=C1C(C(c(cccc1)c1C1=O)=O)=C1Cl

InChI

InChI=1S/C18H15ClO4/c1-18(2)7-11(20)13(12(21)8-18)14-15(19)17(23)10-6-4-3-5-9(10)16(14)22/h3-6,20H,7-8H2,1-2H3

InChI Key

CYRNWJCZQYXIBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01654763

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.77

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.907

Distribution Coefficient, logD

1.446

Water Solubility, LogSw

-3.52

Polar Surface Area

54.798

Acid Dissociation Constant (pKa)

5.95

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

4456-0016 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 4456-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4456-0016?
Check Price and Availability of 4456-0016, 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 4456-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4456-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4456-0016
  • 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 4456-0016 available by request