0831-1079 Screening compound: methyl 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoate

0831-1079 Screening compound: methyl 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoate
0831-1079 Screening compound: methyl 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0831-1079
methyl 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoate

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

0831-1079

Molecular Formula

C17H15NO4 (C17 H15 NO4)

Compound Name

methyl 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]butanoate

IUPAC name

methyl 4-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl}butanoate

SMILES

COC(CCCN(C(c1c2c3cccc2ccc1)=O)C3=O)=O

InChI

InChI=1S/C17H15NO4/c1-22-14(19)9-4-10-18-16(20)12-7-2-5-11-6-3-8-13(15(11)12)17(18)21/h2-3,5-8H,4,9-10H2,1H3

InChI Key

XKENFSHBVDYOBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00498582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.132

Distribution Coefficient, logD

2.132

Water Solubility, LogSw

-2.89

Polar Surface Area

49.683

Acid Dissociation Constant (pKa)

23.49

Base Dissociation Constant (pKb)

-5.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

0831-1079 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 0831-1079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0831-1079?
Check Price and Availability of 0831-1079, 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 0831-1079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0831-1079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0831-1079
  • 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 0831-1079 available by request