1213-0017 Screening compound: 3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanoic acid

1213-0017 Screening compound: 3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanoic acid
1213-0017 Screening compound: 3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1213-0017
3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanoic 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

1213-0017

Molecular Formula

C10H9NO5S (C10 H9 NO5 S)

Compound Name

3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanoic acid

IUPAC name

3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propanoic acid

SMILES

OC(CCN(C(c1c2cccc1)=O)S2(=O)=O)=O

InChI

InChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)

InChI Key

GZWYJHUJOLOMKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00758127

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

255.25

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-0.724

Distribution Coefficient, logD

-3.419

Water Solubility, LogSw

-2.17

Polar Surface Area

73.818

Acid Dissociation Constant (pKa)

4.71

Base Dissociation Constant (pKb)

-16.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

1213-0017 in Drug Discovery

Included in Screening Libraries

STING Agonist Library (5895 compounds)

Targeted Diversity Library (40567 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Others
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 1213-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1213-0017?
Check Price and Availability of 1213-0017, 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 1213-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1213-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1213-0017
  • 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 1213-0017 available by request