8013-6836 Screening compound: 5-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

8013-6836 Screening compound: 5-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
8013-6836 Screening compound: 5-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-6836
5-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

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

8013-6836

Molecular Formula

C20H17BrN2O6 (C20 H17 BrN2 O6)

Compound Name

5-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

IUPAC name

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-13-diazinane-246-trione

SMILES

COc1ccc(CN(C(/C(/C(N2)=O)=C/c(cc3OC)cc(Br)c3O)=O)C2=O)cc1

InChI

InChI=1S/C20H17BrN2O6/c1-28-13-5-3-11(4-6-13)10-23-19(26)14(18(25)22-20(23)27)7-12-8-15(21)17(24)16(9-12)29-2/h3-9,24H,10H2,1-2H3,(H,22,25,27)

InChI Key

DLIMWSPINQRMAS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02209967

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.27

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.851

Distribution Coefficient, logD

2.773

Water Solubility, LogSw

-3.33

Polar Surface Area

84.656

Acid Dissociation Constant (pKa)

8.11

Base Dissociation Constant (pKb)

-7.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

8013-6836 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-6836 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-6836?
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What is the minimum amount of 8013-6836 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-6836
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-6836
  • 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 8013-6836 available by request