8020-8424 Screening compound: (E)-3-(2-chloro-3,4,5-trimethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-one

8020-8424 Screening compound: (E)-3-(2-chloro-3,4,5-trimethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-one
8020-8424 Screening compound: (E)-3-(2-chloro-3,4,5-trimethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-8424
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-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

8020-8424

Molecular Formula

C20H19ClO6 (C20 H19 ClO6)

Compound Name

(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-one

IUPAC name

(2E)-3-(2-chloro-345-trimethoxyphenyl)-1-(23-dihydro-14-benzodioxin-6-yl)prop-2-en-1-one

SMILES

COc(cc(/C=C/C(c(cc1)cc2c1OCCO2)=O)c(Cl)c1OC)c1OC

InChI

InChI=1S/C20H19ClO6/c1-23-17-11-13(18(21)20(25-3)19(17)24-2)4-6-14(22)12-5-7-15-16(10-12)27-9-8-26-15/h4-7,10-11H,8-9H2,1-3H3

InChI Key

LWGDUBBPIZXELE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30711621

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.82

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.186

Distribution Coefficient, logD

3.186

Water Solubility, LogSw

-3.61

Polar Surface Area

52.101

Acid Dissociation Constant (pKa)

30.69

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8020-8424 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-8424 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-8424?
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What is the minimum amount of 8020-8424 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-8424
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-8424
  • 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 8020-8424 available by request