8401-0053 Screening compound: 2-{3-[(1E)-2-[4-(acetyloxy)-3-methoxyphenyl]ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate

8401-0053 Screening compound: 2-{3-[(1E)-2-[4-(acetyloxy)-3-methoxyphenyl]ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate
8401-0053 Screening compound: 2-{3-[(1E)-2-[4-(acetyloxy)-3-methoxyphenyl]ethenyl]-1,2,4-oxadiazol-5-yl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8401-0053
2-{3-[(1E)-2-[4-(acetyloxy)-3-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

8401-0053

Molecular Formula

C21H18N2O6 (C21 H18 N2 O6)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C21H18N2O6/c1-13(24)27-17-7-5-4-6-16(17)21-22-20(23-29-21)11-9-15-8-10-18(28-14(2)25)19(12-15)26-3/h4-12H,1-3H3

InChI Key

GYJWYELCIVGMGC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07183982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.395

Distribution Coefficient, logD

3.395

Water Solubility, LogSw

-3.90

Polar Surface Area

81.941

Acid Dissociation Constant (pKa)

22.24

Base Dissociation Constant (pKb)

-7.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

8401-0053 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8401-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8401-0053?
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What is the minimum amount of 8401-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8401-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8401-0053
  • 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 8401-0053 available by request