8009-9029 Screening compound: 2-ethoxy-4-(4-methylpiperidine-1-carbothioyl)phenyl 2-bromobenzoate

8009-9029 Screening compound: 2-ethoxy-4-(4-methylpiperidine-1-carbothioyl)phenyl 2-bromobenzoate
8009-9029 Screening compound: 2-ethoxy-4-(4-methylpiperidine-1-carbothioyl)phenyl 2-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-9029
2-ethoxy-4-(4-methylpiperidine-1-carbothioyl)phenyl 2-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

8009-9029

Molecular Formula

C22H24BrNO3S (C22 H24 BrNO3 S)

Compound Name

2-ethoxy-4-(4-methylpiperidine-1-carbothioyl)phenyl 2-bromobenzoate

IUPAC name

2-ethoxy-4-(4-methylpiperidine-1-carbothioyl)phenyl 2-bromobenzoate

SMILES

CCOc(cc(cc1)C(N2CCC(C)CC2)=S)c1OC(c(cccc1)c1Br)=O

InChI

InChI=1S/C22H24BrNO3S/c1-3-26-20-14-16(21(28)24-12-10-15(2)11-13-24)8-9-19(20)27-22(25)17-6-4-5-7-18(17)23/h4-9,14-15H,3,10-13H2,1-2H3

InChI Key

WNQRBHHAACWYSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01802919

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.472

Distribution Coefficient, logD

5.472

Water Solubility, LogSw

-5.44

Polar Surface Area

29.862

Acid Dissociation Constant (pKa)

26.31

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

8009-9029 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8009-9029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-9029?
Check Price and Availability of 8009-9029, 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 8009-9029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-9029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-9029
  • 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 8009-9029 available by request