5504-0075 Screening compound: diethyl(2-methoxy-2-oxoethyl)(3-phenylprop-2-yn-1-yl)azanium

5504-0075 Screening compound: diethyl(2-methoxy-2-oxoethyl)(3-phenylprop-2-yn-1-yl)azanium
5504-0075 Screening compound: diethyl(2-methoxy-2-oxoethyl)(3-phenylprop-2-yn-1-yl)azanium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5504-0075
diethyl(2-methoxy-2-oxoethyl)(3-phenylprop-2-yn-1-yl)azanium

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

5504-0075

Molecular Formula

C16H22NO2 (C16 H22 NO2)

Compound Name

diethyl(2-methoxy-2-oxoethyl)(3-phenylprop-2-yn-1-yl)azanium

IUPAC name

diethyl(2-methoxy-2-oxoethyl)(3-phenylprop-2-yn-1-yl)azanium

SMILES

CC[N+](CC)(CC(OC)=O)CC#Cc1ccccc1

InChI

InChI=1S/C16H22NO2/c1-4-17(5-2,14-16(18)19-3)13-9-12-15-10-7-6-8-11-15/h6-8,10-11H,4-5,13-14H2,1-3H3/q+1

InChI Key

MLWXBAMBKZKLMB-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

260.36

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.926

Distribution Coefficient, logD

2.926

Water Solubility, LogSw

-3.01

Polar Surface Area

21.054

Acid Dissociation Constant (pKa)

22.60

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

5504-0075 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5504-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5504-0075?
Check Price and Availability of 5504-0075, 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 5504-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5504-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5504-0075
  • 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 5504-0075 available by request