R052-1659 Screening compound: 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid

R052-1659 Screening compound: 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid
R052-1659 Screening compound: 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound R052-1659
3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic 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

R052-1659

Molecular Formula

C15H13NO4 (C15 H13 NO4)

Compound Name

3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid

IUPAC name

3-(13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl)benzoic acid

SMILES

OC(c1cccc(N(C(C2C3CC=CC2)=O)C3=O)c1)=O

InChI

InChI=1S/C15H13NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-5,8,11-12H,6-7H2,(H,19,20)

InChI Key

ACDDAJZIJAAEON-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00523810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

271.27

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.992

Distribution Coefficient, logD

-0.698

Water Solubility, LogSw

-2.27

Polar Surface Area

57.480

Acid Dissociation Constant (pKa)

4.71

Base Dissociation Constant (pKb)

-7.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.70

R052-1659 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Fragments Library (11262 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases
Structure:
  • Fragments

References: we are preparing a list of scientific research reports with R052-1659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound R052-1659?
Check Price and Availability of R052-1659, 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 R052-1659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for R052-1659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for R052-1659
  • 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 R052-1659 available by request