4157-3395 Screening compound: methyl 2-ethoxy-2-thioxo-4-(trifluoromethyl)-4H-2lambda~5~-[1,3]dioxolo[4,5-g][1,3,2]benzodioxaphosphinine-4-carboxylate

4157-3395 Screening compound: methyl 2-ethoxy-2-thioxo-4-(trifluoromethyl)-4H-2lambda~5~-[1,3]dioxolo[4,5-g][1,3,2]benzodioxaphosphinine-4-carboxylate
4157-3395 Screening compound: methyl 2-ethoxy-2-thioxo-4-(trifluoromethyl)-4H-2lambda~5~-[1,3]dioxolo[4,5-g][1,3,2]benzodioxaphosphinine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-3395
methyl 2-ethoxy-2-thioxo-4-(trifluoromethyl)-4H-2lambda~5~-[1,3]dioxolo[4,5-g][1,3,2]benzodioxaphosphinine-4-carboxylate

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

4157-3395

Molecular Formula

C13H12F3O7PS (C13 H12 F3 O7 PS)

Compound Name

methyl 2-ethoxy-2-thioxo-4-(trifluoromethyl)-4H-2lambda~5~-[1,3]dioxolo[4,5-g][1,3,2]benzodioxaphosphinine-4-carboxylate

IUPAC name

methyl 11-ethoxy-11-sulfanylidene-13-(trifluoromethyl)-461012-tetraoxa-11lambda5-phosphatricyclo[7.4.0.0^{37}]trideca-1(9)27-triene-13-carboxylate

SMILES

CCOP(OC1(C(F)(F)F)C(OC)=O)(Oc2c1cc1OCOc1c2)=S

InChI

InChI=1S/C13H12F3O7PS/c1-3-21-24(25)22-8-5-10-9(19-6-20-10)4-7(8)12(23-24,11(17)18-2)13(14,15)16/h4-5H,3,6H2,1-2H3

InChI Key

WHJLHYHSIZEIBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03307797

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.27

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.243

Distribution Coefficient, logD

4.243

Water Solubility, LogSw

-4.59

Polar Surface Area

63.745

Acid Dissociation Constant (pKa)

28.54

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

4157-3395 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 4157-3395 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-3395?
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What is the minimum amount of 4157-3395 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-3395
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-3395
  • 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 4157-3395 available by request