8019-6688 Screening compound: (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2-propen-1-one

8019-6688 Screening compound: (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2-propen-1-one
8019-6688 Screening compound: (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2-propen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-6688
(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-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

8019-6688

Molecular Formula

C16H19NO5 (C16 H19 NO5)

Compound Name

(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2-propen-1-one

IUPAC name

(2E)-3-(67-dimethoxy-2H-13-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one

SMILES

COc1c2OCOc2cc(/C=C/C(N2CCCC2)=O)c1OC

InChI

InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3

InChI Key

KEZQPEQTIXBYKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10038877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

305.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.256

Distribution Coefficient, logD

2.256

Water Solubility, LogSw

-2.61

Polar Surface Area

48.959

Acid Dissociation Constant (pKa)

27.85

Base Dissociation Constant (pKb)

3.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.75

8019-6688 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 8019-6688 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-6688?
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What is the minimum amount of 8019-6688 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-6688
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-6688
  • 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 8019-6688 available by request