8019-6587 Screening compound: ethyl (2E)-2-cyano-3-(4,7-dimethoxy-6-propyl-2H-1,3-benzodioxol-5-yl)prop-2-enoate

8019-6587 Screening compound: ethyl (2E)-2-cyano-3-(4,7-dimethoxy-6-propyl-2H-1,3-benzodioxol-5-yl)prop-2-enoate
8019-6587 Screening compound: ethyl (2E)-2-cyano-3-(4,7-dimethoxy-6-propyl-2H-1,3-benzodioxol-5-yl)prop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-6587
ethyl (2E)-2-cyano-3-(4,7-dimethoxy-6-propyl-2H-1,3-benzodioxol-5-yl)prop-2-enoate

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

8019-6587

Molecular Formula

C18H21NO6 (C18 H21 NO6)

Compound Name

ethyl (2E)-2-cyano-3-(4,7-dimethoxy-6-propyl-2H-1,3-benzodioxol-5-yl)prop-2-enoate

IUPAC name

ethyl (2E)-2-cyano-3-(47-dimethoxy-6-propyl-2H-13-benzodioxol-5-yl)prop-2-enoate

SMILES

CCCc(c(/C=C(/C(OCC)=O)\C#N)c(c1c2OCO1)OC)c2OC

InChI

InChI=1S/C18H21NO6/c1-5-7-12-13(8-11(9-19)18(20)23-6-2)15(22-4)17-16(14(12)21-3)24-10-25-17/h8H,5-7,10H2,1-4H3

InChI Key

MSJQYLFUIXRHLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10038782

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.005

Distribution Coefficient, logD

4.005

Water Solubility, LogSw

-4.16

Polar Surface Area

69.966

Acid Dissociation Constant (pKa)

25.62

Base Dissociation Constant (pKb)

-6.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

8019-6587 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8019-6587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-6587?
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What is the minimum amount of 8019-6587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-6587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-6587
  • 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 8019-6587 available by request