2104-0026 Screening compound: 5,5-dimethyl-2-{[(2-phenoxyphenyl)amino]methylidene}cyclohexane-1,3-dione

2104-0026 Screening compound: 5,5-dimethyl-2-{[(2-phenoxyphenyl)amino]methylidene}cyclohexane-1,3-dione
2104-0026 Screening compound: 5,5-dimethyl-2-{[(2-phenoxyphenyl)amino]methylidene}cyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 2104-0026
5,5-dimethyl-2-{[(2-phenoxyphenyl)amino]methylidene}cyclohexane-1,3-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

2104-0026

Molecular Formula

C21H21NO3 (C21 H21 NO3)

Compound Name

5,5-dimethyl-2-{[(2-phenoxyphenyl)amino]methylidene}cyclohexane-1,3-dione

IUPAC name

55-dimethyl-2-{[(2-phenoxyphenyl)amino]methylidene}cyclohexane-13-dione

SMILES

CC(C)(CC(C1=CNc(cccc2)c2Oc2ccccc2)=O)CC1=O

InChI

InChI=1S/C21H21NO3/c1-21(2)12-18(23)16(19(24)13-21)14-22-17-10-6-7-11-20(17)25-15-8-4-3-5-9-15/h3-11,14,22H,12-13H2,1-2H3

InChI Key

GNJVHEGJXQNPHF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01826407

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.019

Distribution Coefficient, logD

4.011

Water Solubility, LogSw

-4.41

Polar Surface Area

44.392

Acid Dissociation Constant (pKa)

9.16

Base Dissociation Constant (pKb)

3.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

2104-0026 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2104-0026 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2104-0026?
Check Price and Availability of 2104-0026, 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 2104-0026 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2104-0026
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2104-0026
  • 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 2104-0026 available by request