8005-5835 Screening compound: 3-(3-methoxyanilino)-6-nitro-1H-1,2-benzisothiazole-1,1-dione

8005-5835 Screening compound: 3-(3-methoxyanilino)-6-nitro-1H-1,2-benzisothiazole-1,1-dione
8005-5835 Screening compound: 3-(3-methoxyanilino)-6-nitro-1H-1,2-benzisothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-5835
3-(3-methoxyanilino)-6-nitro-1H-1,2-benzisothiazole-1,1-dione

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

8005-5835

Molecular Formula

C14H11N3O5S (C14 H11 N3 O5 S)

Compound Name

3-(3-methoxyanilino)-6-nitro-1H-1,2-benzisothiazole-1,1-dione

IUPAC name

3-[(3-methoxyphenyl)amino]-6-nitro-1lambda62-benzothiazole-11-dione

SMILES

COc1cccc(NC(c(cc2)c3cc2[N+]([O-])=O)=NS3(=O)=O)c1

InChI

InChI=1S/C14H11N3O5S/c1-22-11-4-2-3-9(7-11)15-14-12-6-5-10(17(18)19)8-13(12)23(20,21)16-14/h2-8H,1H3,(H,15,16)

InChI Key

DFCRBYSNWULNPV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00486301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.32

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.521

Distribution Coefficient, logD

2.462

Water Solubility, LogSw

-3.05

Polar Surface Area

91.770

Acid Dissociation Constant (pKa)

8.24

Base Dissociation Constant (pKb)

-3.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.14

8005-5835 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 8005-5835 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-5835?
Check Price and Availability of 8005-5835, 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 8005-5835 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-5835
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-5835
  • 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 8005-5835 available by request