5490-0085 Screening compound: (2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

5490-0085 Screening compound: (2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid
5490-0085 Screening compound: (2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5490-0085
(2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

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

5490-0085

Molecular Formula

C12H7ClO4 (C12 H7 ClO4)

Compound Name

(2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

IUPAC name

(2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

SMILES

OC(/C=C/C1=COc(ccc(Cl)c2)c2C1=O)=O

InChI

InChI=1S/C12H7ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h1-6H,(H,14,15)

InChI Key

NCCZLKPUVIPKBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01106097

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

250.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.430

Distribution Coefficient, logD

-2.184

Water Solubility, LogSw

-2.84

Polar Surface Area

49.515

Acid Dissociation Constant (pKa)

2.79

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

5490-0085 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

STING Agonist Library (5895 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Cancer
  • Immune system
Targets:
  • Nuclear receptors
  • Others
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5490-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5490-0085?
Check Price and Availability of 5490-0085, 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 5490-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5490-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5490-0085
  • 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 5490-0085 available by request