3405-0158 Screening compound: 2-(morpholine-4-carbothioyl)phenyl 2,4-dinitrobenzoate

3405-0158 Screening compound: 2-(morpholine-4-carbothioyl)phenyl 2,4-dinitrobenzoate
3405-0158 Screening compound: 2-(morpholine-4-carbothioyl)phenyl 2,4-dinitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3405-0158
2-(morpholine-4-carbothioyl)phenyl 2,4-dinitrobenzoate

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

3405-0158

Molecular Formula

C18H15N3O7S (C18 H15 N3 O7 S)

Compound Name

2-(morpholine-4-carbothioyl)phenyl 2,4-dinitrobenzoate

IUPAC name

2-(morpholine-4-carbothioyl)phenyl 24-dinitrobenzoate

SMILES

[O-][N+](c(cc1)cc([N+]([O-])=O)c1C(Oc(cccc1)c1C(N1CCOCC1)=S)=O)=O

InChI

InChI=1S/C18H15N3O7S/c22-18(13-6-5-12(20(23)24)11-15(13)21(25)26)28-16-4-2-1-3-14(16)17(29)19-7-9-27-10-8-19/h1-6,11H,7-10H2

InChI Key

IRYBJZCBJVYTBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01062440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.4

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.157

Distribution Coefficient, logD

3.157

Water Solubility, LogSw

-3.73

Polar Surface Area

97.022

Acid Dissociation Constant (pKa)

28.94

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

3405-0158 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 3405-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3405-0158?
Check Price and Availability of 3405-0158, 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 3405-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3405-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3405-0158
  • 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 3405-0158 available by request