5782-4598 Screening compound: 2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 4-methylbenzoate

5782-4598 Screening compound: 2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 4-methylbenzoate
5782-4598 Screening compound: 2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5782-4598
2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 4-methylbenzoate

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

5782-4598

Molecular Formula

C22H21NO4 (C22 H21 NO4)

Compound Name

2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 4-methylbenzoate

IUPAC name

2-(13-dioxo-octahydro-1H-isoindol-2-yl)phenyl 4-methylbenzoate

SMILES

Cc(cc1)ccc1C(Oc(cccc1)c1N(C(C1C2CCCC1)=O)C2=O)=O

InChI

InChI=1S/C22H21NO4/c1-14-10-12-15(13-11-14)22(26)27-19-9-5-4-8-18(19)23-20(24)16-6-2-3-7-17(16)21(23)25/h4-5,8-13,16-17H,2-3,6-7H2,1H3

InChI Key

PJRVZGLBBIAGGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03187039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.493

Distribution Coefficient, logD

3.493

Water Solubility, LogSw

-3.79

Polar Surface Area

49.236

Acid Dissociation Constant (pKa)

17.93

Base Dissociation Constant (pKb)

-6.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.80

5782-4598 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5782-4598 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5782-4598?
Check Price and Availability of 5782-4598, 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 5782-4598 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5782-4598
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5782-4598
  • 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 5782-4598 available by request