1683-6458 Screening compound: ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate

1683-6458 Screening compound: ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate
1683-6458 Screening compound: ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1683-6458
ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate

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

1683-6458

Molecular Formula

C19H17NO5 (C19 H17 NO5)

Compound Name

ethyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate

IUPAC name

ethyl 3-[(2E)-3-(2H-13-benzodioxol-5-yl)prop-2-enamido]benzoate

SMILES

CCOC(c1cc(NC(/C=C/c(cc2)cc3c2OCO3)=O)ccc1)=O

InChI

InChI=1S/C19H17NO5/c1-2-23-19(22)14-4-3-5-15(11-14)20-18(21)9-7-13-6-8-16-17(10-13)25-12-24-16/h3-11H,2,12H2,1H3,(H,20,21)

InChI Key

MMEARNYBYHDVGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00705585

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.484

Distribution Coefficient, logD

4.484

Water Solubility, LogSw

-4.36

Polar Surface Area

60.985

Acid Dissociation Constant (pKa)

12.10

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

1683-6458 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Antiviral Annotated Library (21441 compounds)

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

Frequent Hitters Library (7624 compounds)

Human Receptors Annotated Library (5376 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1683-6458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1683-6458?
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What is the minimum amount of 1683-6458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1683-6458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1683-6458
  • 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 1683-6458 available by request