8015-0791 Screening compound: 2-[2-(3,4-diethoxyphenyl)-1-[(2-hydroxyethyl)amino]ethylidene]-5,5-dimethylcyclohexane-1,3-dione

8015-0791 Screening compound: 2-[2-(3,4-diethoxyphenyl)-1-[(2-hydroxyethyl)amino]ethylidene]-5,5-dimethylcyclohexane-1,3-dione
8015-0791 Screening compound: 2-[2-(3,4-diethoxyphenyl)-1-[(2-hydroxyethyl)amino]ethylidene]-5,5-dimethylcyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-0791
2-[2-(3,4-diethoxyphenyl)-1-[(2-hydroxyethyl)amino]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

8015-0791

Molecular Formula

C22H31NO5 (C22 H31 NO5)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C22H31NO5/c1-5-27-19-8-7-15(12-20(19)28-6-2)11-16(23-9-10-24)21-17(25)13-22(3,4)14-18(21)26/h7-8,12,23-24H,5-6,9-11,13-14H2,1-4H3

InChI Key

VMZPANOAIBGEAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03855295

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.110

Distribution Coefficient, logD

2.097

Water Solubility, LogSw

-2.72

Polar Surface Area

69.583

Acid Dissociation Constant (pKa)

8.91

Base Dissociation Constant (pKb)

4.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.50

8015-0791 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 8015-0791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-0791?
Check Price and Availability of 8015-0791, 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 8015-0791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-0791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-0791
  • 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 8015-0791 available by request