8401-0049 Screening compound: 2-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate

8401-0049 Screening compound: 2-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate
8401-0049 Screening compound: 2-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8401-0049
2-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate

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

8401-0049

Molecular Formula

C19H16N2O4 (C19 H16 N2 O4)

Compound Name

2-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate

IUPAC name

2-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-124-oxadiazol-5-yl}phenyl acetate

SMILES

CC(Oc(cccc1)c1-c1nc(/C=C/c(cc2)ccc2OC)no1)=O

InChI

InChI=1S/C19H16N2O4/c1-13(22)24-17-6-4-3-5-16(17)19-20-18(21-25-19)12-9-14-7-10-15(23-2)11-8-14/h3-12H,1-2H3

InChI Key

AEDWSBQYXQHWHA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07183978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.758

Distribution Coefficient, logD

3.758

Water Solubility, LogSw

-4.19

Polar Surface Area

61.016

Acid Dissociation Constant (pKa)

22.24

Base Dissociation Constant (pKb)

-7.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

8401-0049 in Drug Discovery

Included in Screening Libraries

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8401-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8401-0049?
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What is the minimum amount of 8401-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8401-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8401-0049
  • 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 8401-0049 available by request