8001-6939 Screening compound: 4-({[2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)benzoic acid

8001-6939 Screening compound: 4-({[2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)benzoic acid
8001-6939 Screening compound: 4-({[2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-6939
4-({[2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)benzoic 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

8001-6939

Molecular Formula

C12H9N3O5 (C12 H9 N3 O5)

Compound Name

4-({[2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)benzoic acid

IUPAC name

4-{[(246-trioxo-13-diazinan-5-ylidene)methyl]amino}benzoic acid

SMILES

OC(c(cc1)ccc1NC=C(C(NC(N1)=O)=O)C1=O)=O

InChI

InChI=1S/C12H9N3O5/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-6(2-4-7)11(18)19/h1-5,13H,(H,18,19)(H2,14,15,16,17,20)

InChI Key

WKMSWSXXPPWILC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00737466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

275.22

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.416

Distribution Coefficient, logD

-1.980

Water Solubility, LogSw

-1.61

Polar Surface Area

102.652

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8001-6939 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Antibacterial Compounds Library (13827 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8001-6939 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-6939?
Check Price and Availability of 8001-6939, 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 8001-6939 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-6939
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-6939
  • 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 8001-6939 available by request