8015-0790 Screening compound: 2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

8015-0790 Screening compound: 2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
8015-0790 Screening compound: 2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-0790
2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-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

8015-0790

Molecular Formula

C20H27NO4 (C20 H27 NO4)

Compound Name

2-[1-amino-2-(3,4-diethoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

IUPAC name

2-[1-amino-2-(34-diethoxyphenyl)ethylidene]-55-dimethylcyclohexane-13-dione

SMILES

CCOc(ccc(CC(N)=C(C(CC(C)(C)C1)=O)C1=O)c1)c1OCC

InChI

InChI=1S/C20H27NO4/c1-5-24-17-8-7-13(10-18(17)25-6-2)9-14(21)19-15(22)11-20(3,4)12-16(19)23/h7-8,10H,5-6,9,11-12,21H2,1-4H3

InChI Key

OPVKYXCCIQBLKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03855294

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.367

Distribution Coefficient, logD

2.359

Water Solubility, LogSw

-2.46

Polar Surface Area

62.037

Acid Dissociation Constant (pKa)

9.15

Base Dissociation Constant (pKb)

3.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

8015-0790 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8015-0790 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-0790?
Check Price and Availability of 8015-0790, 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 8015-0790 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-0790
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-0790
  • 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 8015-0790 available by request