1894-8809 Screening compound: 4-{[(4E)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate

1894-8809 Screening compound: 4-{[(4E)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
1894-8809 Screening compound: 4-{[(4E)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1894-8809
4-{[(4E)-2-(2-bromophenyl)-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

1894-8809

Molecular Formula

C18H12BrNO4 (C18 H12 BrNO4)

Compound Name

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

IUPAC name

4-{[(4E)-2-(2-bromophenyl)-5-oxo-45-dihydro-13-oxazol-4-ylidene]methyl}phenyl acetate

SMILES

CC(Oc1ccc(/C=C2/N=C(c(cccc3)c3Br)OC2=O)cc1)=O

InChI

InChI=1S/C18H12BrNO4/c1-11(21)23-13-8-6-12(7-9-13)10-16-18(22)24-17(20-16)14-4-2-3-5-15(14)19/h2-10H,1H3

InChI Key

QYLYCNDPAPXRPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.050

Distribution Coefficient, logD

3.050

Water Solubility, LogSw

-3.55

Polar Surface Area

51.127

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

1894-8809 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1894-8809 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1894-8809 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1894-8809
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1894-8809
  • 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 1894-8809 available by request