4964-4998 Screening compound: [2-(2H-1,3-benzodioxol-5-yl)ethyl][(2,3-dimethoxyphenyl)methyl]amine

4964-4998 Screening compound: [2-(2H-1,3-benzodioxol-5-yl)ethyl][(2,3-dimethoxyphenyl)methyl]amine
4964-4998 Screening compound: [2-(2H-1,3-benzodioxol-5-yl)ethyl][(2,3-dimethoxyphenyl)methyl]amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4964-4998
[2-(2H-1,3-benzodioxol-5-yl)ethyl][(2,3-dimethoxyphenyl)methyl]amine

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

4964-4998

Molecular Formula

C18H21NO4 (C18 H21 NO4)

Compound Name

[2-(2H-1,3-benzodioxol-5-yl)ethyl][(2,3-dimethoxyphenyl)methyl]amine

IUPAC name

[2-(2H-13-benzodioxol-5-yl)ethyl][(23-dimethoxyphenyl)methyl]amine

SMILES

COc1cccc(CNCCc(cc2)cc3c2OCO3)c1OC

InChI

InChI=1S/C18H21NO4/c1-20-16-5-3-4-14(18(16)21-2)11-19-9-8-13-6-7-15-17(10-13)23-12-22-15/h3-7,10,19H,8-9,11-12H2,1-2H3

InChI Key

JLTFAWOGGLXAFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01469188

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

315.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.609

Distribution Coefficient, logD

-0.247

Water Solubility, LogSw

-2.91

Polar Surface Area

44.309

Acid Dissociation Constant (pKa)

26.15

Base Dissociation Constant (pKb)

10.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4964-4998 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Glucocorticoid receptors Library (4806 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4964-4998 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4964-4998?
Check Price and Availability of 4964-4998, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4964-4998 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4964-4998
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4964-4998
  • 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 4964-4998 available by request