5504-0109 Screening compound: 1-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium

5504-0109 Screening compound: 1-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium
5504-0109 Screening compound: 1-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5504-0109
1-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium

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

5504-0109

Molecular Formula

C22H23ClNO (C22 H23 ClNO)

Compound Name

1-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium

IUPAC name

1-[2-(4-chlorophenyl)-2-oxoethyl]-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium

SMILES

O=C(C[N+]1(CC#Cc2ccccc2)CCCCC1)c(cc1)ccc1Cl

InChI

InChI=1S/C22H23ClNO/c23-21-13-11-20(12-14-21)22(25)18-24(15-5-2-6-16-24)17-7-10-19-8-3-1-4-9-19/h1,3-4,8-9,11-14H,2,5-6,15-18H2/q+1

InChI Key

HPCMONIPUVBCCY-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

352.88

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.047

Distribution Coefficient, logD

5.047

Water Solubility, LogSw

-5.30

Polar Surface Area

14.112

Acid Dissociation Constant (pKa)

20.54

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

5504-0109 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5504-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5504-0109?
Check Price and Availability of 5504-0109, 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 5504-0109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5504-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5504-0109
  • 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 5504-0109 available by request