3966-0145 Screening compound: 5-chloro-2-(4-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

3966-0145 Screening compound: 5-chloro-2-(4-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
3966-0145 Screening compound: 5-chloro-2-(4-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-0145
5-chloro-2-(4-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

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

3966-0145

Molecular Formula

C15H14ClNO3 (C15 H14 ClNO3)

Compound Name

5-chloro-2-(4-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

IUPAC name

(3aR7aS)-5-chloro-2-(4-methoxyphenyl)-233a477a-hexahydro-1H-isoindole-13-dione

SMILES

COc(cc1)ccc1N(C([C@H]1[C@@H]2CC(Cl)=CC1)=O)C2=O

InChI

InChI=1S/C15H14ClNO3/c1-20-11-5-3-10(4-6-11)17-14(18)12-7-2-9(16)8-13(12)15(17)19/h2-6,12-13H,7-8H2,1H3/t12-,13+/m0/s1

InChI Key

JSCDQNGJAQOHAI-QWHCGFSZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.235

Distribution Coefficient, logD

2.235

Water Solubility, LogSw

-3.07

Polar Surface Area

36.616

Acid Dissociation Constant (pKa)

17.38

Base Dissociation Constant (pKb)

-6.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

3966-0145 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3966-0145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-0145?
Check Price and Availability of 3966-0145, 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 3966-0145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-0145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-0145
  • 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 3966-0145 available by request