8018-8321 Screening compound: 1,2-diethyl 4-(benzenesulfinyl)-5-chlorocyclohexane-1,2-dicarboxylate

8018-8321 Screening compound: 1,2-diethyl 4-(benzenesulfinyl)-5-chlorocyclohexane-1,2-dicarboxylate
8018-8321 Screening compound: 1,2-diethyl 4-(benzenesulfinyl)-5-chlorocyclohexane-1,2-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-8321
1,2-diethyl 4-(benzenesulfinyl)-5-chlorocyclohexane-1,2-dicarboxylate

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

8018-8321

Molecular Formula

C18H23ClO5S (C18 H23 ClO5 S)

Compound Name

1,2-diethyl 4-(benzenesulfinyl)-5-chlorocyclohexane-1,2-dicarboxylate

IUPAC name

12-diethyl 4-(benzenesulfinyl)-5-chlorocyclohexane-12-dicarboxylate

SMILES

CCOC(C(CC(C(C1)Cl)S(c2ccccc2)=O)C1C(OCC)=O)=O

InChI

InChI=1S/C18H25ClO5S/c1-3-23-17(20)13-10-15(19)16(11-14(13)18(21)24-4-2)25(22)12-8-6-5-7-9-12/h5-9,13-16H,3-4,10-11,25H2,1-2H3

InChI Key

KNWRZUIFWPJHNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09062671

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.9

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.722

Distribution Coefficient, logD

3.722

Water Solubility, LogSw

-3.96

Polar Surface Area

57.447

Acid Dissociation Constant (pKa)

22.55

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

55.60

8018-8321 in Drug Discovery

Included in Screening Libraries

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8018-8321 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-8321?
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What is the minimum amount of 8018-8321 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-8321
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-8321
  • 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 8018-8321 available by request