8005-8850 Screening compound: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-2-propenamide

8005-8850 Screening compound: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-2-propenamide
8005-8850 Screening compound: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-8850
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-2-propenamide

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

8005-8850

Molecular Formula

C17H15NO3 (C17 H15 NO3)

Compound Name

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-2-propenamide

IUPAC name

(2E)-N-[(2H-13-benzodioxol-5-yl)methyl]-3-phenylprop-2-enamide

SMILES

O=C(/C=C/c1ccccc1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C17H15NO3/c19-17(9-7-13-4-2-1-3-5-13)18-11-14-6-8-15-16(10-14)21-12-20-15/h1-10H,11-12H2,(H,18,19)

InChI Key

IVHFQRBROLTNGQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00469880

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

281.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.313

Distribution Coefficient, logD

3.313

Water Solubility, LogSw

-3.42

Polar Surface Area

41.554

Acid Dissociation Constant (pKa)

14.67

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.76

8005-8850 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8005-8850 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-8850?
Check Price and Availability of 8005-8850, 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 8005-8850 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-8850
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-8850
  • 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 8005-8850 available by request