3405-0072 Screening compound: 2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl 2,4-dinitrobenzoate

3405-0072 Screening compound: 2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl 2,4-dinitrobenzoate
3405-0072 Screening compound: 2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl 2,4-dinitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3405-0072
2,6-dimethoxy-4-(piperidine-1-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

3405-0072

Molecular Formula

C21H21N3O8S (C21 H21 N3 O8 S)

Compound Name

2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl 2,4-dinitrobenzoate

IUPAC name

26-dimethoxy-4-(piperidine-1-carbothioyl)phenyl 24-dinitrobenzoate

SMILES

COc1cc(C(N2CCCCC2)=S)cc(OC)c1OC(c(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C21H21N3O8S/c1-30-17-10-13(20(33)22-8-4-3-5-9-22)11-18(31-2)19(17)32-21(25)15-7-6-14(23(26)27)12-16(15)24(28)29/h6-7,10-12H,3-5,8-9H2,1-2H3

InChI Key

XWTSMLHYVFUCIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01062190

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.48

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.243

Distribution Coefficient, logD

4.243

Water Solubility, LogSw

-4.41

Polar Surface Area

104.461

Acid Dissociation Constant (pKa)

27.87

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 3405-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3405-0072?
Check Price and Availability of 3405-0072, 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 3405-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3405-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3405-0072
  • 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 3405-0072 available by request