3405-0171 Screening compound: 2-(piperidine-1-carbothioyl)phenyl 3,5-dinitrobenzoate

3405-0171 Screening compound: 2-(piperidine-1-carbothioyl)phenyl 3,5-dinitrobenzoate
3405-0171 Screening compound: 2-(piperidine-1-carbothioyl)phenyl 3,5-dinitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3405-0171
2-(piperidine-1-carbothioyl)phenyl 3,5-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

3405-0171

Molecular Formula

C19H17N3O6S (C19 H17 N3 O6 S)

Compound Name

2-(piperidine-1-carbothioyl)phenyl 3,5-dinitrobenzoate

IUPAC name

2-(piperidine-1-carbothioyl)phenyl 35-dinitrobenzoate

SMILES

[O-][N+](c1cc(C(Oc(cccc2)c2C(N2CCCCC2)=S)=O)cc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C19H17N3O6S/c23-19(13-10-14(21(24)25)12-15(11-13)22(26)27)28-17-7-3-2-6-16(17)18(29)20-8-4-1-5-9-20/h2-3,6-7,10-12H,1,4-5,8-9H2

InChI Key

NSKAFWQIZLASTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01062286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.43

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.041

Distribution Coefficient, logD

4.041

Water Solubility, LogSw

-4.22

Polar Surface Area

89.414

Acid Dissociation Constant (pKa)

27.87

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

3405-0171 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

Human Transcription Factors Annotated Library (5098 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 3405-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3405-0171?
Check Price and Availability of 3405-0171, 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 3405-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3405-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3405-0171
  • 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 3405-0171 available by request