2658-0579 Screening compound: methyl 4-(4-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoate

2658-0579 Screening compound: methyl 4-(4-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoate
2658-0579 Screening compound: methyl 4-(4-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2658-0579
methyl 4-(4-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoate

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

2658-0579

Molecular Formula

C17H17NO4 (C17 H17 NO4)

Compound Name

methyl 4-(4-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoate

IUPAC name

methyl 4-(4-methyl-13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl)benzoate

SMILES

CC(C1C(N2c(cc3)ccc3C(OC)=O)=O)C=CCC1C2=O

InChI

InChI=1S/C17H17NO4/c1-10-4-3-5-13-14(10)16(20)18(15(13)19)12-8-6-11(7-9-12)17(21)22-2/h3-4,6-10,13-14H,5H2,1-2H3

InChI Key

IGWNWWXZQPEPMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01798791

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.33

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.899

Distribution Coefficient, logD

1.899

Water Solubility, LogSw

-2.52

Polar Surface Area

50.246

Acid Dissociation Constant (pKa)

17.10

Base Dissociation Constant (pKb)

-7.68

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

35.30

2658-0579 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiparasite Library (23996 compounds)

CNS MPO Library (28609 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2658-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2658-0579?
Check Price and Availability of 2658-0579, 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 2658-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2658-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2658-0579
  • 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 2658-0579 available by request