8401-0051 Screening compound: 2-{3-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate

8401-0051 Screening compound: 2-{3-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate
8401-0051 Screening compound: 2-{3-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8401-0051
2-{3-[(1E)-2-(3,4-dimethoxyphenyl)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

8401-0051

Molecular Formula

C20H18N2O5 (C20 H18 N2 O5)

Compound Name

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

IUPAC name

2-{3-[(1E)-2-(34-dimethoxyphenyl)ethenyl]-124-oxadiazol-5-yl}phenyl acetate

SMILES

CC(Oc(cccc1)c1-c1nc(/C=C/c(cc2)cc(OC)c2OC)no1)=O

InChI

InChI=1S/C20H18N2O5/c1-13(23)26-16-7-5-4-6-15(16)20-21-19(22-27-20)11-9-14-8-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3

InChI Key

KYHLQJDLVXGOGR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07183980

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.482

Distribution Coefficient, logD

3.482

Water Solubility, LogSw

-3.86

Polar Surface Area

68.733

Acid Dissociation Constant (pKa)

22.24

Base Dissociation Constant (pKb)

-7.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

8401-0051 in Drug Discovery

Included in Screening Libraries

Therapeutical Diversity Annotated Library (7563 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8401-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8401-0051?
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What is the minimum amount of 8401-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8401-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8401-0051
  • 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 8401-0051 available by request