4286-0125 Screening compound: 1-butyl-3-(thiophene-2-carbonyl)-1-azabicyclo[2.2.2]octan-1-ium

4286-0125 Screening compound: 1-butyl-3-(thiophene-2-carbonyl)-1-azabicyclo[2.2.2]octan-1-ium
4286-0125 Screening compound: 1-butyl-3-(thiophene-2-carbonyl)-1-azabicyclo[2.2.2]octan-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4286-0125
1-butyl-3-(thiophene-2-carbonyl)-1-azabicyclo[2.2.2]octan-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

4286-0125

Molecular Formula

C16H24NOS (C16 H24 NOS)

Compound Name

1-butyl-3-(thiophene-2-carbonyl)-1-azabicyclo[2.2.2]octan-1-ium

IUPAC name

1-butyl-3-(thiophene-2-carbonyl)-1-azabicyclo[2.2.2]octan-1-ium

SMILES

CCCC[N+]1(CCC2CC1)CC2C(c1cccs1)=O

InChI

InChI=1S/C16H24NOS/c1-2-3-8-17-9-6-13(7-10-17)14(12-17)16(18)15-5-4-11-19-15/h4-5,11,13-14H,2-3,6-10,12H2,1H3/q+1/t13?,14-,17?/m0/s1

InChI Key

VBKDCCYHJRMCOJ-UUCFBXCCSA-N

MDL Number (MFCD)

MFCD02999975

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

278.44

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.596

Distribution Coefficient, logD

3.596

Water Solubility, LogSw

-3.62

Polar Surface Area

15.363

Acid Dissociation Constant (pKa)

18.93

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.80

4286-0125 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4286-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4286-0125?
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What is the minimum amount of 4286-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4286-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4286-0125
  • 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 4286-0125 available by request