2054-0554 Screening compound: 4-[(3-chloro-4-methylanilino)methyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

2054-0554 Screening compound: 4-[(3-chloro-4-methylanilino)methyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
2054-0554 Screening compound: 4-[(3-chloro-4-methylanilino)methyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 2054-0554
4-[(3-chloro-4-methylanilino)methyl]-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

2054-0554

Molecular Formula

C17H17ClN2O2 (C17 H17 ClN2 O2)

Compound Name

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

IUPAC name

4-{[(3-chloro-4-methylphenyl)amino]methyl}-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

Cc(ccc(NCN(C(C1C2C3C=CC1C3)=O)C2=O)c1)c1Cl

InChI

InChI=1S/C17H17ClN2O2/c1-9-2-5-12(7-13(9)18)19-8-20-16(21)14-10-3-4-11(6-10)15(14)17(20)22/h2-5,7,10-11,14-15,19H,6,8H2,1H3

InChI Key

IEHAZZSMZGWLDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01138196

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

316.79

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

3.162

Distribution Coefficient, logD

3.162

Water Solubility, LogSw

-3.49

Polar Surface Area

41.496

Acid Dissociation Constant (pKa)

16.04

Base Dissociation Constant (pKb)

1.41

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

41.20

2054-0554 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2054-0554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2054-0554?
Check Price and Availability of 2054-0554, 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 2054-0554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2054-0554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2054-0554
  • 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 2054-0554 available by request