5308-0047 Screening compound: methyl 4-(4-acetamidophenoxy)-2,3,5-trifluoro-6-(pyrrolidin-1-yl)benzoate

5308-0047 Screening compound: methyl 4-(4-acetamidophenoxy)-2,3,5-trifluoro-6-(pyrrolidin-1-yl)benzoate
5308-0047 Screening compound: methyl 4-(4-acetamidophenoxy)-2,3,5-trifluoro-6-(pyrrolidin-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5308-0047
methyl 4-(4-acetamidophenoxy)-2,3,5-trifluoro-6-(pyrrolidin-1-yl)benzoate

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

5308-0047

Molecular Formula

C20H19F3N2O4 (C20 H19 F3 N2 O4)

Compound Name

methyl 4-(4-acetamidophenoxy)-2,3,5-trifluoro-6-(pyrrolidin-1-yl)benzoate

IUPAC name

methyl 4-(4-acetamidophenoxy)-235-trifluoro-6-(pyrrolidin-1-yl)benzoate

SMILES

CC(Nc(cc1)ccc1Oc(c(F)c(c(C(OC)=O)c1N2CCCC2)F)c1F)=O

InChI

InChI=1S/C20H19F3N2O4/c1-11(26)24-12-5-7-13(8-6-12)29-19-16(22)15(21)14(20(27)28-2)18(17(19)23)25-9-3-4-10-25/h5-8H,3-4,9-10H2,1-2H3,(H,24,26)

InChI Key

CLIIIPMIKRMGMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827234

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.038

Distribution Coefficient, logD

4.038

Water Solubility, LogSw

-4.33

Polar Surface Area

54.812

Acid Dissociation Constant (pKa)

12.83

Base Dissociation Constant (pKb)

2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

5308-0047 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5308-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5308-0047?
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What is the minimum amount of 5308-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5308-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5308-0047
  • 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 5308-0047 available by request