4552-5064 Screening compound: 4-(2-chlorophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

4552-5064 Screening compound: 4-(2-chlorophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
4552-5064 Screening compound: 4-(2-chlorophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-5064
4-(2-chlorophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

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

4552-5064

Molecular Formula

C13H11ClN2OS (C13 H11 ClN2 OS)

Compound Name

4-(2-chlorophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

4-(2-chlorophenyl)-2-(methylsulfanyl)-6-oxo-1456-tetrahydropyridine-3-carbonitrile

SMILES

CSC(NC(CC1c(cccc2)c2Cl)=O)=C1C#N

InChI

InChI=1S/C13H11ClN2OS/c1-18-13-10(7-15)9(6-12(17)16-13)8-4-2-3-5-11(8)14/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m0/s1

InChI Key

BQZOMPIVWRTZHO-VIFPVBQESA-N

MDL Number (MFCD)

MFCD00435879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

278.76

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.669

Distribution Coefficient, logD

2.564

Water Solubility, LogSw

-3.50

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

7.97

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

4552-5064 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4552-5064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5064?
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What is the minimum amount of 4552-5064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5064
  • 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 4552-5064 available by request