1458-0030 Screening compound: 3-(2-methylphenoxy)-6-nitro-1H-1,2-benzisothiazole-1,1-dione

1458-0030 Screening compound: 3-(2-methylphenoxy)-6-nitro-1H-1,2-benzisothiazole-1,1-dione
1458-0030 Screening compound: 3-(2-methylphenoxy)-6-nitro-1H-1,2-benzisothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1458-0030
3-(2-methylphenoxy)-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

1458-0030

Molecular Formula

C14H10N2O5S (C14 H10 N2 O5 S)

Compound Name

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

IUPAC name

3-(2-methylphenoxy)-6-nitro-1lambda62-benzothiazole-11-dione

SMILES

Cc(cccc1)c1OC(c(cc1)c2cc1[N+]([O-])=O)=NS2(=O)=O

InChI

InChI=1S/C14H10N2O5S/c1-9-4-2-3-5-12(9)21-14-11-7-6-10(16(17)18)8-13(11)22(19,20)15-14/h2-8H,1H3

InChI Key

SRVMWUBIJONYLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00486263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.31

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.748

Distribution Coefficient, logD

2.748

Water Solubility, LogSw

-3.33

Polar Surface Area

81.604

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-9.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

1458-0030 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1458-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1458-0030?
Check Price and Availability of 1458-0030, 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 1458-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1458-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1458-0030
  • 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 1458-0030 available by request