4286-0123 Screening compound: 3-[hydroxybis(thiophen-2-yl)methyl]-1-[(2-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium

4286-0123 Screening compound: 3-[hydroxybis(thiophen-2-yl)methyl]-1-[(2-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
4286-0123 Screening compound: 3-[hydroxybis(thiophen-2-yl)methyl]-1-[(2-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4286-0123
3-[hydroxybis(thiophen-2-yl)methyl]-1-[(2-nitrophenyl)methyl]-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

4286-0123

Molecular Formula

C23H25N2O3S2 (C23 H25 N2 O3 S2)

Compound Name

3-[hydroxybis(thiophen-2-yl)methyl]-1-[(2-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium

IUPAC name

3-[hydroxybis(thiophen-2-yl)methyl]-1-[(2-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium

SMILES

[O-][N+](c1c(C[N+]2(CCC3CC2)CC3C(c2cccs2)(c2cccs2)O)cccc1)=O

InChI

InChI=1S/C23H25N2O3S2/c26-23(21-7-3-13-29-21,22-8-4-14-30-22)19-16-25(11-9-17(19)10-12-25)15-18-5-1-2-6-20(18)24(27)28/h1-8,13-14,17,19,26H,9-12,15-16H2/q+1/t17?,19-,25?/m0/s1

InChI Key

BWKWVFKCAVGFRY-HTHJYTGDSA-N

MDL Number (MFCD)

MFCD02996220

Chemical and Physical Properties

Saltdata

Cl-

Molecular Weight

441.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.283

Distribution Coefficient, logD

5.283

Water Solubility, LogSw

-5.35

Polar Surface Area

50.270

Acid Dissociation Constant (pKa)

15.16

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

4286-0123 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4286-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4286-0123?
Check Price and Availability of 4286-0123, 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 4286-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4286-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4286-0123
  • 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 4286-0123 available by request