4486-0178 Screening compound: 2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]sulfanyl}-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

4486-0178 Screening compound: 2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]sulfanyl}-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
4486-0178 Screening compound: 2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]sulfanyl}-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4486-0178
2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]sulfanyl}-6-phenyl-4-(trifluoromethyl)pyridine-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

4486-0178

Molecular Formula

C22H15F3N2O2S (C22 H15 F3 N2 O2 S)

Compound Name

2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]sulfanyl}-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

IUPAC name

2-{[(23-dihydro-14-benzodioxin-2-yl)methyl]sulfanyl}-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

SMILES

N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC1Oc(cccc2)c2OC1

InChI

InChI=1S/C22H15F3N2O2S/c23-22(24,25)17-10-18(14-6-2-1-3-7-14)27-21(16(17)11-26)30-13-15-12-28-19-8-4-5-9-20(19)29-15/h1-10,15H,12-13H2/t15-/m1/s1

InChI Key

PEQIIJIMSHPZBD-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01624079

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.121

Distribution Coefficient, logD

6.121

Water Solubility, LogSw

-6.22

Polar Surface Area

41.178

Acid Dissociation Constant (pKa)

26.32

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

4486-0178 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4486-0178 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4486-0178?
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What is the minimum amount of 4486-0178 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4486-0178
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4486-0178
  • 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 4486-0178 available by request