5212-2992 Screening compound: 1-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)-1-methylpiperidin-1-ium

5212-2992 Screening compound: 1-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)-1-methylpiperidin-1-ium
5212-2992 Screening compound: 1-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)-1-methylpiperidin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5212-2992
1-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)-1-methylpiperidin-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

5212-2992

Molecular Formula

C22H36NO2 (C22 H36 NO2)

Compound Name

1-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)-1-methylpiperidin-1-ium

IUPAC name

1-({2-[2-(4-tert-butylphenyl)ethyl]-13-dioxolan-4-yl}methyl)-1-methylpiperidin-1-ium

SMILES

CC(C)(C)c1ccc(CCC2OC(C[N+]3(C)CCCCC3)CO2)cc1

InChI

InChI=1S/C22H36NO2/c1-22(2,3)19-11-8-18(9-12-19)10-13-21-24-17-20(25-21)16-23(4)14-6-5-7-15-23/h8-9,11-12,20-21H,5-7,10,13-17H2,1-4H3/q+1

InChI Key

DWPLDLNFZDPPMG-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

346.53

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.562

Distribution Coefficient, logD

4.562

Water Solubility, LogSw

-4.24

Polar Surface Area

17.768

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

72.73

5212-2992 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 5212-2992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5212-2992?
Check Price and Availability of 5212-2992, 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 5212-2992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5212-2992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5212-2992
  • 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 5212-2992 available by request