3561-0614 Screening compound: 4-chloro-3-{5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoic acid

3561-0614 Screening compound: 4-chloro-3-{5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoic acid
3561-0614 Screening compound: 4-chloro-3-{5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3561-0614
4-chloro-3-{5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}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

3561-0614

Molecular Formula

C16H9ClN2O6 (C16 H9 ClN2 O6)

Compound Name

4-chloro-3-{5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl}benzoic acid

IUPAC name

4-chloro-3-{5-[(246-trioxo-13-diazinan-5-ylidene)methyl]furan-2-yl}benzoic acid

SMILES

OC(c(cc1)cc(-c2ccc(C=C(C(NC(N3)=O)=O)C3=O)o2)c1Cl)=O

InChI

InChI=1S/C16H9ClN2O6/c17-11-3-1-7(15(22)23)5-9(11)12-4-2-8(25-12)6-10-13(20)18-16(24)19-14(10)21/h1-6H,(H,22,23)(H2,18,19,20,21,24)

InChI Key

AGCGOBFROXOLJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071646

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.71

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.543

Distribution Coefficient, logD

-0.829

Water Solubility, LogSw

-3.43

Polar Surface Area

98.621

Acid Dissociation Constant (pKa)

4.03

Base Dissociation Constant (pKb)

-7.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

3561-0614 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3561-0614 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3561-0614?
Check Price and Availability of 3561-0614, 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 3561-0614 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3561-0614
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3561-0614
  • 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 3561-0614 available by request