0459-0017 Screening compound: 2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl 4-bromobenzoate

0459-0017 Screening compound: 2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl 4-bromobenzoate
0459-0017 Screening compound: 2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0459-0017
2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl 4-bromobenzoate

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

0459-0017

Molecular Formula

C24H27BrO3 (C24 H27 BrO3)

Compound Name

2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl 4-bromobenzoate

IUPAC name

2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl 4-bromobenzoate

SMILES

CCCC(CC1)CCC1c(cc1)ccc1C(COC(c(cc1)ccc1Br)=O)=O

InChI

InChI=1S/C24H27BrO3/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(26)16-28-24(27)21-12-14-22(25)15-13-21/h8-15,17-18H,2-7,16H2,1H3

InChI Key

DNEZCDDGGJBXCV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00688962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.870

Distribution Coefficient, logD

7.870

Water Solubility, LogSw

-5.93

Polar Surface Area

34.264

Acid Dissociation Constant (pKa)

22.85

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

0459-0017 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0459-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0459-0017?
Check Price and Availability of 0459-0017, 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 0459-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0459-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0459-0017
  • 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 0459-0017 available by request