2054-0531 Screening compound: 4-(anilinomethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

2054-0531 Screening compound: 4-(anilinomethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
2054-0531 Screening compound: 4-(anilinomethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 2054-0531
4-(anilinomethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

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

2054-0531

Molecular Formula

C16H16N2O2 (C16 H16 N2 O2)

Compound Name

4-(anilinomethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

4-[(phenylamino)methyl]-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

O=C(C1C2C3C=CC1C3)N(CNc1ccccc1)C2=O

InChI

InChI=1S/C16H16N2O2/c19-15-13-10-6-7-11(8-10)14(13)16(20)18(15)9-17-12-4-2-1-3-5-12/h1-7,10-11,13-14,17H,8-9H2

InChI Key

GITJZXYOMRZZKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01138176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

268.32

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.707

Distribution Coefficient, logD

1.707

Water Solubility, LogSw

-1.98

Polar Surface Area

41.496

Acid Dissociation Constant (pKa)

18.04

Base Dissociation Constant (pKb)

1.72

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

37.50

2054-0531 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 2054-0531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2054-0531?
Check Price and Availability of 2054-0531, 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 2054-0531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2054-0531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2054-0531
  • 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 2054-0531 available by request