000L-5781 Screening compound: 4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-4-nitrobenzoate

000L-5781 Screening compound: 4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-4-nitrobenzoate
000L-5781 Screening compound: 4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 000L-5781
4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-4-nitrobenzoate

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

000L-5781

Molecular Formula

C18H13NO6 (C18 H13 NO6)

Compound Name

4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-4-nitrobenzoate

IUPAC name

4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-4-nitrobenzoate

SMILES

Cc(cc(cc1)C(Oc(cc2)cc(O3)c2C(C)=CC3=O)=O)c1[N+]([O-])=O

InChI

InChI=1S/C18H13NO6/c1-10-8-17(20)25-16-9-13(4-5-14(10)16)24-18(21)12-3-6-15(19(22)23)11(2)7-12/h3-9H,1-2H3

InChI Key

LUPXEHMYLYDIIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01535728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.3

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.366

Distribution Coefficient, logD

3.366

Water Solubility, LogSw

-3.94

Polar Surface Area

74.104

Acid Dissociation Constant (pKa)

28.07

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

000L-5781 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 000L-5781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 000L-5781?
Check Price and Availability of 000L-5781, 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 000L-5781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 000L-5781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 000L-5781
  • 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 000L-5781 available by request