4112-0821 Screening compound: (3Z,5E)-3,5-bis[(furan-2-yl)methylidene]-1-methylpiperidin-4-one

4112-0821 Screening compound: (3Z,5E)-3,5-bis[(furan-2-yl)methylidene]-1-methylpiperidin-4-one
4112-0821 Screening compound: (3Z,5E)-3,5-bis[(furan-2-yl)methylidene]-1-methylpiperidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0821
(3Z,5E)-3,5-bis[(furan-2-yl)methylidene]-1-methylpiperidin-4-one

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

4112-0821

Molecular Formula

C16H15NO3 (C16 H15 NO3)

Compound Name

(3Z,5E)-3,5-bis[(furan-2-yl)methylidene]-1-methylpiperidin-4-one

IUPAC name

(3Z5E)-35-bis[(furan-2-yl)methylidene]-1-methylpiperidin-4-one

SMILES

CN(C/C(/C1=O)=C\c2ccco2)C/C1=C/c1ccco1

InChI

InChI=1S/C16H15NO3/c1-17-10-12(8-14-4-2-6-19-14)16(18)13(11-17)9-15-5-3-7-20-15/h2-9H,10-11H2,1H3

InChI Key

QQHADRRKKGASTC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02361442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

269.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.306

Distribution Coefficient, logD

2.302

Water Solubility, LogSw

-2.58

Polar Surface Area

31.875

Acid Dissociation Constant (pKa)

32.60

Base Dissociation Constant (pKb)

5.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

4112-0821 in Drug Discovery

Included in Screening Libraries

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

Human Ion Channels Annotated Library (353 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4112-0821 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0821?
Check Price and Availability of 4112-0821, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4112-0821 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0821
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0821
  • 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 4112-0821 available by request