H050-0003 Screening compound: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

H050-0003 Screening compound: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
H050-0003 Screening compound: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound H050-0003
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

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

H050-0003

Molecular Formula

C20H21FN2O (C20 H21 FN2 O)

Compound Name

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

IUPAC name

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-13-dihydro-2-benzofuran-5-carbonitrile

SMILES

CN(C)CCCC1(c(cc2)ccc2F)OCc2c1ccc(C#N)c2

InChI

InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1

InChI Key

WSEQXVZVJXJVFP-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD00865398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.4

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.567

Distribution Coefficient, logD

1.119

Water Solubility, LogSw

-3.75

Polar Surface Area

29.635

Acid Dissociation Constant (pKa)

21.34

Base Dissociation Constant (pKb)

9.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

H050-0003 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

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

CNS Annotated Library (688 compounds)

CNS BBB Library (22607 compounds)

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Ion Channels Annotated Library (353 compounds)

Human Kinases Annotated Library (2415 compounds)

Human Proteases Annotated Library (2868 compounds)

Human Receptors Annotated Library (5376 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Nervous system
Structure:
  • Pool
Targets:
  • Nuclear receptors
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with H050-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H050-0003?
Check Price and Availability of H050-0003, 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 H050-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H050-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H050-0003
  • 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 H050-0003 available by request