3405-0109 Screening compound: 4-bromo-2-(piperidine-1-carbothioyl)phenyl 4-methyl-3,5-dinitrobenzoate

3405-0109 Screening compound: 4-bromo-2-(piperidine-1-carbothioyl)phenyl 4-methyl-3,5-dinitrobenzoate
3405-0109 Screening compound: 4-bromo-2-(piperidine-1-carbothioyl)phenyl 4-methyl-3,5-dinitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3405-0109
4-bromo-2-(piperidine-1-carbothioyl)phenyl 4-methyl-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

3405-0109

Molecular Formula

C20H18BrN3O6S (C20 H18 BrN3 O6 S)

Compound Name

4-bromo-2-(piperidine-1-carbothioyl)phenyl 4-methyl-3,5-dinitrobenzoate

IUPAC name

4-bromo-2-(piperidine-1-carbothioyl)phenyl 4-methyl-35-dinitrobenzoate

SMILES

Cc(c([N+]([O-])=O)cc(C(Oc(ccc(Br)c1)c1C(N1CCCCC1)=S)=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C20H18BrN3O6S/c1-12-16(23(26)27)9-13(10-17(12)24(28)29)20(25)30-18-6-5-14(21)11-15(18)19(31)22-7-3-2-4-8-22/h5-6,9-11H,2-4,7-8H2,1H3

InChI Key

QAKYOXKYSJBVMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01062306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.35

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

4.848

Distribution Coefficient, logD

4.848

Water Solubility, LogSw

-4.71

Polar Surface Area

88.812

Acid Dissociation Constant (pKa)

27.33

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

3405-0109 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 3405-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3405-0109?
Check Price and Availability of 3405-0109, 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 3405-0109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3405-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3405-0109
  • 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 3405-0109 available by request