5202-0596 Screening compound: 3-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzoic acid

5202-0596 Screening compound: 3-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzoic acid
5202-0596 Screening compound: 3-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5202-0596
3-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)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

5202-0596

Molecular Formula

C14H13NO6 (C14 H13 NO6)

Compound Name

3-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzoic acid

IUPAC name

3-{[(22-dimethyl-46-dioxo-13-dioxan-5-ylidene)methyl]amino}benzoic acid

SMILES

CC(C)(OC(C1=CNc2cc(C(O)=O)ccc2)=O)OC1=O

InChI

InChI=1S/C14H13NO6/c1-14(2)20-12(18)10(13(19)21-14)7-15-9-5-3-4-8(6-9)11(16)17/h3-7,15H,1-2H3,(H,16,17)

InChI Key

XHBNGNQWPGQHQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710392

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.26

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.962

Distribution Coefficient, logD

-0.923

Water Solubility, LogSw

-2.42

Polar Surface Area

81.453

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

5202-0596 in Drug Discovery

Included in Screening Libraries

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 5202-0596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5202-0596?
Check Price and Availability of 5202-0596, 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 5202-0596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5202-0596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5202-0596
  • 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 5202-0596 available by request