8007-8911 Screening compound: 2-benzyl-4,6-dinitro-1,2-benzisothiazol-3(2H)-one

8007-8911 Screening compound: 2-benzyl-4,6-dinitro-1,2-benzisothiazol-3(2H)-one
8007-8911 Screening compound: 2-benzyl-4,6-dinitro-1,2-benzisothiazol-3(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-8911
2-benzyl-4,6-dinitro-1,2-benzisothiazol-3(2H)-one

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

8007-8911

Molecular Formula

C14H9N3O5S (C14 H9 N3 O5 S)

Compound Name

2-benzyl-4,6-dinitro-1,2-benzisothiazol-3(2H)-one

IUPAC name

2-benzyl-46-dinitro-23-dihydro-12-benzothiazol-3-one

SMILES

[O-][N+](c1cc(SN(Cc2ccccc2)C2=O)c2c([N+]([O-])=O)c1)=O

InChI

InChI=1S/C14H9N3O5S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)23-15(14)8-9-4-2-1-3-5-9/h1-7H,8H2

InChI Key

WACNBAVOQAQCIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01305673

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.31

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.903

Distribution Coefficient, logD

2.903

Water Solubility, LogSw

-3.47

Polar Surface Area

84.089

Acid Dissociation Constant (pKa)

26.87

Base Dissociation Constant (pKb)

-10.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.14

8007-8911 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human Kinases Annotated Library (2415 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8007-8911 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-8911?
Check Price and Availability of 8007-8911, 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 8007-8911 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-8911
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-8911
  • 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 8007-8911 available by request