8001-1448 Screening compound: 2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile

8001-1448 Screening compound: 2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
8001-1448 Screening compound: 2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-1448
2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-4,6-dimethylpyridine-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

8001-1448

Molecular Formula

C13H14N2OS (C13 H14 N2 OS)

Compound Name

2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile

IUPAC name

2-[(2-cyclopropyl-2-oxoethyl)sulfanyl]-46-dimethylpyridine-3-carbonitrile

SMILES

Cc(cc(C)nc1SCC(C2CC2)=O)c1C#N

InChI

InChI=1S/C13H14N2OS/c1-8-5-9(2)15-13(11(8)6-14)17-7-12(16)10-3-4-10/h5,10H,3-4,7H2,1-2H3

InChI Key

NCSWTPOBHFZEFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00582225

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

246.33

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.647

Distribution Coefficient, logD

2.647

Water Solubility, LogSw

-2.58

Polar Surface Area

39.347

Acid Dissociation Constant (pKa)

19.26

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

8001-1448 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Soluble Diversity Library (15920 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 8001-1448 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-1448?
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What is the minimum amount of 8001-1448 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-1448
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-1448
  • 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 8001-1448 available by request