K781-9855 Screening compound: methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate

K781-9855 Screening compound: methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate
K781-9855 Screening compound: methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-9855
methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate

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

K781-9855

Molecular Formula

C16H20N2O5S (C16 H20 N2 O5 S)

Compound Name

methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate

IUPAC name

methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-nitrobenzoate

SMILES

CC(CC1)CCN1C(CSc(ccc(C(OC)=O)c1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C16H20N2O5S/c1-11-5-7-17(8-6-11)15(19)10-24-14-4-3-12(16(20)23-2)9-13(14)18(21)22/h3-4,9,11H,5-8,10H2,1-2H3

InChI Key

QSMGHHDROSOCJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03019188

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.173

Distribution Coefficient, logD

3.173

Water Solubility, LogSw

-3.61

Polar Surface Area

70.614

Acid Dissociation Constant (pKa)

25.23

Base Dissociation Constant (pKb)

-0.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

K781-9855 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K781-9855 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-9855?
Check Price and Availability of K781-9855, 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 K781-9855 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-9855
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-9855
  • 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 K781-9855 available by request