S400-0035 Screening compound: 4,6-dinitro-7-(2,4,6-trimethoxyphenyl)-2,1,3-benzoxadiazol-1-ium-1-olate

S400-0035 Screening compound: 4,6-dinitro-7-(2,4,6-trimethoxyphenyl)-2,1,3-benzoxadiazol-1-ium-1-olate
S400-0035 Screening compound: 4,6-dinitro-7-(2,4,6-trimethoxyphenyl)-2,1,3-benzoxadiazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound S400-0035
4,6-dinitro-7-(2,4,6-trimethoxyphenyl)-2,1,3-benzoxadiazol-1-ium-1-olate

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

S400-0035

Molecular Formula

C15H12N4O9 (C15 H12 N4 O9)

Compound Name

4,6-dinitro-7-(2,4,6-trimethoxyphenyl)-2,1,3-benzoxadiazol-1-ium-1-olate

IUPAC name

46-dinitro-7-(246-trimethoxyphenyl)-213-benzoxadiazol-1-ium-1-olate

SMILES

COc(cc1OC)cc(OC)c1-c(c1[n+]([O-])onc1c([N+]([O-])=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C15H12N4O9/c1-25-7-4-10(26-2)13(11(5-7)27-3)12-8(17(20)21)6-9(18(22)23)14-15(12)19(24)28-16-14/h4-6H,1-3H3

InChI Key

PRMPPTICPMYAPN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28993010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.28

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

2.068

Distribution Coefficient, logD

2.068

Water Solubility, LogSw

-2.09

Polar Surface Area

130.200

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

-13.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with S400-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S400-0035?
Check Price and Availability of S400-0035, 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 S400-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S400-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S400-0035
  • 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 S400-0035 available by request