8005-0169 Screening compound: 3-[(2-hydroxy-1,1-dimethylethyl)amino]-6-nitro-1H-1,2-benzisothiazole-1,1-dione

8005-0169 Screening compound: 3-[(2-hydroxy-1,1-dimethylethyl)amino]-6-nitro-1H-1,2-benzisothiazole-1,1-dione
8005-0169 Screening compound: 3-[(2-hydroxy-1,1-dimethylethyl)amino]-6-nitro-1H-1,2-benzisothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-0169
3-[(2-hydroxy-1,1-dimethylethyl)amino]-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

8005-0169

Molecular Formula

C11H13N3O5S (C11 H13 N3 O5 S)

Compound Name

3-[(2-hydroxy-1,1-dimethylethyl)amino]-6-nitro-1H-1,2-benzisothiazole-1,1-dione

IUPAC name

3-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-nitro-1lambda62-benzothiazole-11-dione

SMILES

CC(C)(CO)NC(c(cc1)c2cc1[N+]([O-])=O)=NS2(=O)=O

InChI

InChI=1S/C11H13N3O5S/c1-11(2,6-15)12-10-8-4-3-7(14(16)17)5-9(8)20(18,19)13-10/h3-5,15H,6H2,1-2H3,(H,12,13)

InChI Key

PUIOULMCHISUTF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00490422

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.31

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.743

Distribution Coefficient, logD

0.743

Water Solubility, LogSw

-2.47

Polar Surface Area

102.226

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.36

8005-0169 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 8005-0169 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-0169?
Check Price and Availability of 8005-0169, 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 8005-0169 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-0169
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-0169
  • 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 8005-0169 available by request