4854-0013 Screening compound: 2-(4-nitrophenyl)-2-oxoethyl 2,6-dimethylmorpholine-4-carbodithioate

4854-0013 Screening compound: 2-(4-nitrophenyl)-2-oxoethyl 2,6-dimethylmorpholine-4-carbodithioate
4854-0013 Screening compound: 2-(4-nitrophenyl)-2-oxoethyl 2,6-dimethylmorpholine-4-carbodithioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4854-0013
2-(4-nitrophenyl)-2-oxoethyl 2,6-dimethylmorpholine-4-carbodithioate

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

4854-0013

Molecular Formula

C15H18N2O4S2 (C15 H18 N2 O4 S2)

Compound Name

2-(4-nitrophenyl)-2-oxoethyl 2,6-dimethylmorpholine-4-carbodithioate

IUPAC name

2-(4-nitrophenyl)-2-oxoethyl 26-dimethylmorpholine-4-carbodithioate

SMILES

CC(C1)OC(C)CN1C(SCC(c(cc1)ccc1[N+]([O-])=O)=O)=S

InChI

InChI=1S/C15H18N2O4S2/c1-10-7-16(8-11(2)21-10)15(22)23-9-14(18)12-3-5-13(6-4-12)17(19)20/h3-6,10-11H,7-9H2,1-2H3

InChI Key

KHKFASHXUMOSLQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01056222

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.642

Distribution Coefficient, logD

2.642

Water Solubility, LogSw

-2.93

Polar Surface Area

56.619

Acid Dissociation Constant (pKa)

26.45

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.70

4854-0013 in Drug Discovery

Included in Screening Libraries

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 4854-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4854-0013?
Check Price and Availability of 4854-0013, 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 4854-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4854-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4854-0013
  • 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 4854-0013 available by request