3972-0519 Screening compound: 4-[(4-{[(5E)-1-(3-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

3972-0519 Screening compound: 4-[(4-{[(5E)-1-(3-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
3972-0519 Screening compound: 4-[(4-{[(5E)-1-(3-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3972-0519
4-[(4-{[(5E)-1-(3-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]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

3972-0519

Molecular Formula

C26H19FN2O7 (C26 H19 FN2 O7)

Compound Name

4-[(4-{[(5E)-1-(3-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

IUPAC name

4-[(4-{[(5E)-1-(3-fluorophenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

SMILES

COc(cc(/C=C(\C(NC(N1c2cccc(F)c2)=O)=O)/C1=O)cc1)c1OCc(cc1)ccc1C(O)=O

InChI

InChI=1S/C26H19FN2O7/c1-35-22-12-16(7-10-21(22)36-14-15-5-8-17(9-6-15)25(32)33)11-20-23(30)28-26(34)29(24(20)31)19-4-2-3-18(27)13-19/h2-13H,14H2,1H3,(H,32,33)(H,28,30,34)

InChI Key

PKQKELHNWBQZMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03241977

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.453

Distribution Coefficient, logD

0.481

Water Solubility, LogSw

-3.75

Polar Surface Area

96.743

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-6.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

References: we are preparing a list of scientific research reports with 3972-0519 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3972-0519?
Check Price and Availability of 3972-0519, 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 3972-0519 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3972-0519
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3972-0519
  • 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 3972-0519 available by request