0831-1081 Screening compound: 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(2-methoxyphenyl)butanamide

0831-1081 Screening compound: 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(2-methoxyphenyl)butanamide
0831-1081 Screening compound: 4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(2-methoxyphenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0831-1081
4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(2-methoxyphenyl)butanamide

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

0831-1081

Molecular Formula

C23H20N2O4 (C23 H20 N2 O4)

Compound Name

4-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(2-methoxyphenyl)butanamide

IUPAC name

4-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl}-N-(2-methoxyphenyl)butanamide

SMILES

COc(cccc1)c1NC(CCCN(C(c1c2c3cccc2ccc1)=O)C3=O)=O

InChI

InChI=1S/C23H20N2O4/c1-29-19-12-3-2-11-18(19)24-20(26)13-6-14-25-22(27)16-9-4-7-15-8-5-10-17(21(15)16)23(25)28/h2-5,7-12H,6,13-14H2,1H3,(H,24,26)

InChI Key

UHWDUHGIXMLHQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00335314

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.842

Distribution Coefficient, logD

2.842

Water Solubility, LogSw

-3.75

Polar Surface Area

58.914

Acid Dissociation Constant (pKa)

11.08

Base Dissociation Constant (pKb)

2.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

References: we are preparing a list of scientific research reports with 0831-1081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0831-1081?
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What is the minimum amount of 0831-1081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0831-1081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0831-1081
  • 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 0831-1081 available by request