0998-0056 Screening compound: 3-nitro-5-[(2E)-3-(3-sulfophenyl)triaz-2-en-1-yl]benzoic acid

0998-0056 Screening compound: 3-nitro-5-[(2E)-3-(3-sulfophenyl)triaz-2-en-1-yl]benzoic acid
0998-0056 Screening compound: 3-nitro-5-[(2E)-3-(3-sulfophenyl)triaz-2-en-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0998-0056
3-nitro-5-[(2E)-3-(3-sulfophenyl)triaz-2-en-1-yl]benzoic acid

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

0998-0056

Molecular Formula

C13H10N4O7S (C13 H10 N4 O7 S)

Compound Name

3-nitro-5-[(2E)-3-(3-sulfophenyl)triaz-2-en-1-yl]benzoic acid

IUPAC name

3-nitro-5-[(2E)-3-(3-sulfophenyl)triaz-2-en-1-yl]benzoic acid

SMILES

[O-][N+](c1cc(C(O)=O)cc(N/N=N/c2cccc(S(O)(=O)=O)c2)c1)=O

InChI

InChI=1S/C13H10N4O7S/c18-13(19)8-4-10(6-11(5-8)17(20)21)15-16-14-9-2-1-3-12(7-9)25(22,23)24/h1-7H,(H,14,15)(H,18,19)(H,22,23,24)

InChI Key

VCGONBIWYJBEHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01468448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.31

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.495

Distribution Coefficient, logD

-13.205

Water Solubility, LogSw

-2.30

Polar Surface Area

137.931

Acid Dissociation Constant (pKa)

-2.97

Base Dissociation Constant (pKb)

-2.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

0998-0056 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0998-0056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0998-0056?
Check Price and Availability of 0998-0056, 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 0998-0056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0998-0056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0998-0056
  • 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 0998-0056 available by request