K088-0057 Screening compound: 3-{[(4Z)-2-(4-butylphenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate

K088-0057 Screening compound: 3-{[(4Z)-2-(4-butylphenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
K088-0057 Screening compound: 3-{[(4Z)-2-(4-butylphenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K088-0057
3-{[(4Z)-2-(4-butylphenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}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

K088-0057

Molecular Formula

C22H21NO4 (C22 H21 NO4)

Compound Name

3-{[(4Z)-2-(4-butylphenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate

IUPAC name

3-{[(4Z)-2-(4-butylphenyl)-5-oxo-45-dihydro-13-oxazol-4-ylidene]methyl}phenyl acetate

SMILES

CCCCc(cc1)ccc1C(OC1=O)=N/C1=C\c1cc(OC(C)=O)ccc1

InChI

InChI=1S/C22H21NO4/c1-3-4-6-16-9-11-18(12-10-16)21-23-20(22(25)27-21)14-17-7-5-8-19(13-17)26-15(2)24/h5,7-14H,3-4,6H2,1-2H3

InChI Key

JOVGZBDIBYRQEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01539112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.635

Distribution Coefficient, logD

4.635

Water Solubility, LogSw

-4.57

Polar Surface Area

51.127

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

0.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

K088-0057 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K088-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K088-0057?
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What is the minimum amount of K088-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K088-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K088-0057
  • 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 K088-0057 available by request