8009-2847 Screening compound: 1-(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone

8009-2847 Screening compound: 1-(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone
8009-2847 Screening compound: 1-(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-2847
1-(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone

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

8009-2847

Molecular Formula

C16H15NO (C16 H15 NO)

Compound Name

1-(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone

IUPAC name

1-(4-methylphenyl)-1234-tetrahydroisoquinolin-3-one

SMILES

Cc1ccc(C(c2c(C3)cccc2)NC3=O)cc1

InChI

InChI=1S/C16H15NO/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)10-15(18)17-16/h2-9,16H,10H2,1H3,(H,17,18)/t16-/m0/s1

InChI Key

CPWIHCKLMQQZOX-INIZCTEOSA-N

MDL Number (MFCD)

MFCD01408039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

237.3

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

2.973

Distribution Coefficient, logD

2.973

Water Solubility, LogSw

-3.13

Polar Surface Area

25.500

Acid Dissociation Constant (pKa)

10.78

Base Dissociation Constant (pKb)

-4.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.75

8009-2847 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 8009-2847 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-2847?
Check Price and Availability of 8009-2847, 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 8009-2847 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-2847
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-2847
  • 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 8009-2847 available by request