0052-0081 Screening compound: 2-[4-(hexyloxy)phenyl]-2-oxoethyl 4-bromobenzoate

0052-0081 Screening compound: 2-[4-(hexyloxy)phenyl]-2-oxoethyl 4-bromobenzoate
0052-0081 Screening compound: 2-[4-(hexyloxy)phenyl]-2-oxoethyl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0052-0081
2-[4-(hexyloxy)phenyl]-2-oxoethyl 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

0052-0081

Molecular Formula

C21H23BrO4 (C21 H23 BrO4)

Compound Name

2-[4-(hexyloxy)phenyl]-2-oxoethyl 4-bromobenzoate

IUPAC name

2-[4-(hexyloxy)phenyl]-2-oxoethyl 4-bromobenzoate

SMILES

CCCCCCOc(cc1)ccc1C(COC(c(cc1)ccc1Br)=O)=O

InChI

InChI=1S/C21H23BrO4/c1-2-3-4-5-14-25-19-12-8-16(9-13-19)20(23)15-26-21(24)17-6-10-18(22)11-7-17/h6-13H,2-5,14-15H2,1H3

InChI Key

UJQCPKPYQOQDDK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00601731

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.591

Distribution Coefficient, logD

6.591

Water Solubility, LogSw

-5.74

Polar Surface Area

41.761

Acid Dissociation Constant (pKa)

22.85

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

0052-0081 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 0052-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0052-0081?
Check Price and Availability of 0052-0081, 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 0052-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0052-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0052-0081
  • 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 0052-0081 available by request