6199-3431 Screening compound: 4-methanesulfonyl-2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

6199-3431 Screening compound: 4-methanesulfonyl-2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
6199-3431 Screening compound: 4-methanesulfonyl-2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6199-3431
4-methanesulfonyl-2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic 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

6199-3431

Molecular Formula

C13H12N2O8S (C13 H12 N2 O8 S)

Compound Name

4-methanesulfonyl-2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

IUPAC name

4-methanesulfonyl-2-(4-nitro-13-dioxo-23-dihydro-1H-isoindol-2-yl)butanoic acid

SMILES

CS(CCC(C(O)=O)N(C(c1c2c([N+]([O-])=O)ccc1)=O)C2=O)(=O)=O

InChI

InChI=1S/C13H12N2O8S/c1-24(22,23)6-5-9(13(18)19)14-11(16)7-3-2-4-8(15(20)21)10(7)12(14)17/h2-4,9H,5-6H2,1H3,(H,18,19)/t9-/m0/s1

InChI Key

OHLPHVAGZZSLMY-VIFPVBQESA-N

MDL Number (MFCD)

MFCD03605065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.31

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-1.371

Distribution Coefficient, logD

-5.530

Water Solubility, LogSw

-2.32

Polar Surface Area

119.190

Acid Dissociation Constant (pKa)

3.24

Base Dissociation Constant (pKb)

-12.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

6199-3431 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6199-3431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6199-3431?
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What is the minimum amount of 6199-3431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6199-3431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6199-3431
  • 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 6199-3431 available by request