8017-0391 Screening compound: N-(2,1,3-benzoxadiazol-4-yl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide

8017-0391 Screening compound: N-(2,1,3-benzoxadiazol-4-yl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
8017-0391 Screening compound: N-(2,1,3-benzoxadiazol-4-yl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0391
N-(2,1,3-benzoxadiazol-4-yl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide

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

8017-0391

Molecular Formula

C12H9BrN6O4 (C12 H9 BrN6 O4)

Compound Name

N-(2,1,3-benzoxadiazol-4-yl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide

IUPAC name

N-(213-benzoxadiazol-4-yl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide

SMILES

Cc(n(CC(Nc1cccc2nonc12)=O)nc1[N+]([O-])=O)c1Br

InChI

InChI=1S/C12H9BrN6O4/c1-6-10(13)12(19(21)22)15-18(6)5-9(20)14-7-3-2-4-8-11(7)17-23-16-8/h2-4H,5H2,1H3,(H,14,20)

InChI Key

LWYXJEHABKZQKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06013613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.15

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.262

Distribution Coefficient, logD

2.262

Water Solubility, LogSw

-2.72

Polar Surface Area

105.799

Acid Dissociation Constant (pKa)

10.54

Base Dissociation Constant (pKb)

-3.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

8017-0391 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 8017-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0391?
Check Price and Availability of 8017-0391, 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 8017-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0391
  • 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 8017-0391 available by request