3966-0142 Screening compound: 2-(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid

3966-0142 Screening compound: 2-(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid
3966-0142 Screening compound: 2-(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-0142
2-(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid

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

3966-0142

Molecular Formula

C15H12ClNO4 (C15 H12 ClNO4)

Compound Name

2-(5-chloro-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid

IUPAC name

2-(5-chloro-13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl)benzoic acid

SMILES

OC(c(cccc1)c1N(C(C1C2CC(Cl)=CC1)=O)C2=O)=O

InChI

InChI=1S/C15H12ClNO4/c16-8-5-6-9-11(7-8)14(19)17(13(9)18)12-4-2-1-3-10(12)15(20)21/h1-5,9,11H,6-7H2,(H,20,21)

InChI Key

KWSVYBROBOEDLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01828327

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

305.72

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.189

Distribution Coefficient, logD

-2.898

Water Solubility, LogSw

-3.01

Polar Surface Area

57.179

Acid Dissociation Constant (pKa)

2.31

Base Dissociation Constant (pKb)

-9.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.70

3966-0142 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 3966-0142 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-0142?
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What is the minimum amount of 3966-0142 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-0142
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-0142
  • 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 3966-0142 available by request