8009-2582 Screening compound: 5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanyl)-1,4-dihydro-3-pyridinecarbonitrile

8009-2582 Screening compound: 5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanyl)-1,4-dihydro-3-pyridinecarbonitrile
8009-2582 Screening compound: 5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanyl)-1,4-dihydro-3-pyridinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-2582
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanyl)-1,4-dihydro-3-pyridinecarbonitrile

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

8009-2582

Molecular Formula

C16H15ClN2OS (C16 H15 ClN2 OS)

Compound Name

5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanyl)-1,4-dihydro-3-pyridinecarbonitrile

IUPAC name

5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanyl)-14-dihydropyridine-3-carbonitrile

SMILES

CC(C(C1c(cccc2)c2Cl)=C(C)NC(SC)=C1C#N)=O

InChI

InChI=1S/C16H15ClN2OS/c1-9-14(10(2)20)15(11-6-4-5-7-13(11)17)12(8-18)16(19-9)21-3/h4-7,15,19H,1-3H3/t15-/m1/s1

InChI Key

XLJHVGDWIFKZAW-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01306785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.83

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.561

Distribution Coefficient, logD

1.034

Water Solubility, LogSw

-3.88

Polar Surface Area

40.929

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

-2.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8009-2582 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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

References: we are preparing a list of scientific research reports with 8009-2582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-2582?
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What is the minimum amount of 8009-2582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-2582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-2582
  • 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 8009-2582 available by request