4493-0926 Screening compound: 4-(5-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid

4493-0926 Screening compound: 4-(5-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid
4493-0926 Screening compound: 4-(5-methyl-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 4493-0926
4-(5-methyl-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

4493-0926

Molecular Formula

C16H15NO4 (C16 H15 NO4)

Compound Name

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

IUPAC name

4-[(3aS7aR)-5-methyl-13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl]benzoic acid

SMILES

CC(C[C@@H]1C(N2c(cc3)ccc3C(O)=O)=O)=CC[C@H]1C2=O

InChI

InChI=1S/C16H15NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h2-6,12-13H,7-8H2,1H3,(H,20,21)/t12-,13-/m0/s1

InChI Key

CMEDBZOQPCCFKM-STQMWFEESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.3

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

2.394

Distribution Coefficient, logD

-0.001

Water Solubility, LogSw

-2.91

Polar Surface Area

57.480

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-8.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.30

4493-0926 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4493-0926 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4493-0926?
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What is the minimum amount of 4493-0926 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4493-0926
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4493-0926
  • 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 4493-0926 available by request