C793-0019 Screening compound: ethyl 5-[(Z)-1-hydroxymethylidene]-3-methyl-4-oxo-6,7-dihydro-1-benzofuran-2(4H)-carboxylate

C793-0019 Screening compound: ethyl 5-[(Z)-1-hydroxymethylidene]-3-methyl-4-oxo-6,7-dihydro-1-benzofuran-2(4H)-carboxylate
C793-0019 Screening compound: ethyl 5-[(Z)-1-hydroxymethylidene]-3-methyl-4-oxo-6,7-dihydro-1-benzofuran-2(4H)-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C793-0019
ethyl 5-[(Z)-1-hydroxymethylidene]-3-methyl-4-oxo-6,7-dihydro-1-benzofuran-2(4H)-carboxylate

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

C793-0019

Molecular Formula

C13H14O5 (C13 H14 O5)

Compound Name

ethyl 5-[(Z)-1-hydroxymethylidene]-3-methyl-4-oxo-6,7-dihydro-1-benzofuran-2(4H)-carboxylate

IUPAC name

ethyl (5Z)-5-(hydroxymethylidene)-3-methyl-4-oxo-4567-tetrahydro-1-benzofuran-2-carboxylate

SMILES

CCOC(c1c(C)c(C(/C(/CC2)=C\O)=O)c2o1)=O

InChI

InChI=1S/C13H14O5/c1-3-17-13(16)12-7(2)10-9(18-12)5-4-8(6-14)11(10)15/h6,14H,3-5H2,1-2H3

InChI Key

JMOFCLCAZJLZCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14280389

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

250.25

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.458

Distribution Coefficient, logD

1.454

Water Solubility, LogSw

-1.37

Polar Surface Area

59.340

Acid Dissociation Constant (pKa)

9.48

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.46

C793-0019 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 C793-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C793-0019?
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What is the minimum amount of C793-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C793-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C793-0019
  • 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 C793-0019 available by request