4552-4274 Screening compound: 4-(3-bromophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

4552-4274 Screening compound: 4-(3-bromophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
4552-4274 Screening compound: 4-(3-bromophenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4274
4-(3-bromophenyl)-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

4552-4274

Molecular Formula

C13H11BrN2OS (C13 H11 BrN2 OS)

Compound Name

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

IUPAC name

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

SMILES

CSC(NC(CC1c2cccc(Br)c2)=O)=C1C#N

InChI

InChI=1S/C13H11BrN2OS/c1-18-13-11(7-15)10(6-12(17)16-13)8-3-2-4-9(14)5-8/h2-5,10H,6H2,1H3,(H,16,17)/t10-/m0/s1

InChI Key

SUAKWCHQNYJWGV-JTQLQIEISA-N

MDL Number (MFCD)

MFCD03305261

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.21

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

2.902

Distribution Coefficient, logD

2.757

Water Solubility, LogSw

-3.35

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

7.80

Base Dissociation Constant (pKb)

-0.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

4552-4274 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 4552-4274 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4274?
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What is the minimum amount of 4552-4274 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4274
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4274
  • 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 4552-4274 available by request