8020-0149 Screening compound: (3E)-4-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)but-3-en-2-one

8020-0149 Screening compound: (3E)-4-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)but-3-en-2-one
8020-0149 Screening compound: (3E)-4-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)but-3-en-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-0149
(3E)-4-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)but-3-en-2-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

8020-0149

Molecular Formula

C13H14O5 (C13 H14 O5)

Compound Name

(3E)-4-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)but-3-en-2-one

IUPAC name

(3E)-4-(47-dimethoxy-2H-13-benzodioxol-5-yl)but-3-en-2-one

SMILES

CC(/C=C/c(cc(c1c2OCO1)OC)c2OC)=O

InChI

InChI=1S/C13H14O5/c1-8(14)4-5-9-6-10(15-2)12-13(11(9)16-3)18-7-17-12/h4-6H,7H2,1-3H3

InChI Key

HAJKZCUIPDKNQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10037665

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

250.25

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.658

Distribution Coefficient, logD

1.658

Water Solubility, LogSw

-1.74

Polar Surface Area

45.405

Acid Dissociation Constant (pKa)

24.32

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

8020-0149 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8020-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-0149?
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What is the minimum amount of 8020-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-0149
  • 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 8020-0149 available by request