4161-2576 Screening compound: methyl 5-[(1,3-dioxo-octahydro-1H-isoindol-2-yl)methyl]furan-2-carboxylate

4161-2576 Screening compound: methyl 5-[(1,3-dioxo-octahydro-1H-isoindol-2-yl)methyl]furan-2-carboxylate
4161-2576 Screening compound: methyl 5-[(1,3-dioxo-octahydro-1H-isoindol-2-yl)methyl]furan-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4161-2576
methyl 5-[(1,3-dioxo-octahydro-1H-isoindol-2-yl)methyl]furan-2-carboxylate

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

4161-2576

Molecular Formula

C15H17NO5 (C15 H17 NO5)

Compound Name

methyl 5-[(1,3-dioxo-octahydro-1H-isoindol-2-yl)methyl]furan-2-carboxylate

IUPAC name

methyl 5-[(13-dioxo-octahydro-1H-isoindol-2-yl)methyl]furan-2-carboxylate

SMILES

COC(c1ccc(CN(C(C2C3CCCC2)=O)C3=O)o1)=O

InChI

InChI=1S/C15H17NO5/c1-20-15(19)12-7-6-9(21-12)8-16-13(17)10-4-2-3-5-11(10)14(16)18/h6-7,10-11H,2-5,8H2,1H3

InChI Key

DLCVRBKLVKDPFR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02766471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.3

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.708

Distribution Coefficient, logD

1.708

Water Solubility, LogSw

-2.52

Polar Surface Area

58.699

Acid Dissociation Constant (pKa)

19.09

Base Dissociation Constant (pKb)

-8.32

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.30

4161-2576 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Dark Chemical Matter Library (18430 compounds)

Soluble Diversity Library (15920 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4161-2576 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4161-2576?
Check Price and Availability of 4161-2576, 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 4161-2576 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4161-2576
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4161-2576
  • 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 4161-2576 available by request