Y041-1132 Screening compound: (2Z)-3-oxo-2-[(pyridin-3-yl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Y041-1132 Screening compound: (2Z)-3-oxo-2-[(pyridin-3-yl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
Y041-1132 Screening compound: (2Z)-3-oxo-2-[(pyridin-3-yl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-1132
(2Z)-3-oxo-2-[(pyridin-3-yl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-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

Y041-1132

Molecular Formula

C22H13NO6 (C22 H13 NO6)

Compound Name

(2Z)-3-oxo-2-[(pyridin-3-yl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

IUPAC name

(2Z)-3-oxo-2-[(pyridin-3-yl)methylidene]-23-dihydro-1-benzofuran-6-yl 2H-13-benzodioxole-5-carboxylate

SMILES

O=C(c(cc1)cc2c1OCO2)Oc(cc1)cc(O/C2=C\c3cnccc3)c1C2=O

InChI

InChI=1S/C22H13NO6/c24-21-16-5-4-15(10-18(16)29-20(21)8-13-2-1-7-23-11-13)28-22(25)14-3-6-17-19(9-14)27-12-26-17/h1-11H,12H2

InChI Key

HQJPELHJTXCCNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04143638

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.211

Distribution Coefficient, logD

3.211

Water Solubility, LogSw

-3.50

Polar Surface Area

68.374

Acid Dissociation Constant (pKa)

38.32

Base Dissociation Constant (pKb)

0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

Y041-1132 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y041-1132 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-1132?
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What is the minimum amount of Y041-1132 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-1132
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-1132
  • 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 Y041-1132 available by request