4393-0237 Screening compound: 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

4393-0237 Screening compound: 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
4393-0237 Screening compound: 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4393-0237
2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

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

4393-0237

Molecular Formula

C21H29NO4 (C21 H29 NO4)

Compound Name

2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

IUPAC name

24-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

SMILES

CCN(CC)c1ccc(C(C(C(C)(C2)O)C(C)=O)C(C(C)=O)C2=O)cc1

InChI

InChI=1S/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,18-20,26H,6-7,12H2,1-5H3

InChI Key

NBLIITIVEKGZFS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01827360

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.288

Distribution Coefficient, logD

1.477

Water Solubility, LogSw

-2.38

Polar Surface Area

59.122

Acid Dissociation Constant (pKa)

6.66

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

57.10

4393-0237 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4393-0237 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4393-0237?
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What is the minimum amount of 4393-0237 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4393-0237
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4393-0237
  • 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 4393-0237 available by request