4971-0012 Screening compound: 1-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propan-2-yl 4-methylbenzene-1-sulfonate

4971-0012 Screening compound: 1-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propan-2-yl 4-methylbenzene-1-sulfonate
4971-0012 Screening compound: 1-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propan-2-yl 4-methylbenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4971-0012
1-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propan-2-yl 4-methylbenzene-1-sulfonate

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

4971-0012

Molecular Formula

C18H16BrNO5S (C18 H16 BrNO5 S)

Compound Name

1-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propan-2-yl 4-methylbenzene-1-sulfonate

IUPAC name

1-bromo-3-(13-dioxo-23-dihydro-1H-isoindol-2-yl)propan-2-yl 4-methylbenzene-1-sulfonate

SMILES

Cc(cc1)ccc1S(OC(CN(C(c1c2cccc1)=O)C2=O)CBr)(=O)=O

InChI

InChI=1S/C18H16BrNO5S/c1-12-6-8-14(9-7-12)26(23,24)25-13(10-19)11-20-17(21)15-4-2-3-5-16(15)18(20)22/h2-9,13H,10-11H2,1H3/t13-/m1/s1

InChI Key

USNJUDWGQMGICM-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD00371464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.3

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.839

Distribution Coefficient, logD

2.839

Water Solubility, LogSw

-3.48

Polar Surface Area

65.074

Acid Dissociation Constant (pKa)

24.38

Base Dissociation Constant (pKb)

-9.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

4971-0012 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4971-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4971-0012?
Check Price and Availability of 4971-0012, 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 4971-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4971-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4971-0012
  • 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 4971-0012 available by request