8012-5600 Screening compound: 5-chloro-4,6-dimethyl-2-{[(5-nitro-2-furyl)methyl]sulfanyl}-3-pyridyl cyanide

8012-5600 Screening compound: 5-chloro-4,6-dimethyl-2-{[(5-nitro-2-furyl)methyl]sulfanyl}-3-pyridyl cyanide
8012-5600 Screening compound: 5-chloro-4,6-dimethyl-2-{[(5-nitro-2-furyl)methyl]sulfanyl}-3-pyridyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5600
5-chloro-4,6-dimethyl-2-{[(5-nitro-2-furyl)methyl]sulfanyl}-3-pyridyl cyanide

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

8012-5600

Molecular Formula

C13H10ClN3O3S (C13 H10 ClN3 O3 S)

Compound Name

5-chloro-4,6-dimethyl-2-{[(5-nitro-2-furyl)methyl]sulfanyl}-3-pyridyl cyanide

IUPAC name

5-chloro-46-dimethyl-2-{[(5-nitrofuran-2-yl)methyl]sulfanyl}pyridine-3-carbonitrile

SMILES

Cc(c(Cl)c(C)nc1SCc2ccc([N+]([O-])=O)o2)c1C#N

InChI

InChI=1S/C13H10ClN3O3S/c1-7-10(5-15)13(16-8(2)12(7)14)21-6-9-3-4-11(20-9)17(18)19/h3-4H,6H2,1-2H3

InChI Key

TYKQFNANHRXIJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036535

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.76

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.791

Distribution Coefficient, logD

3.791

Water Solubility, LogSw

-4.88

Polar Surface Area

68.178

Acid Dissociation Constant (pKa)

29.62

Base Dissociation Constant (pKb)

-0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.08

8012-5600 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-5600 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5600?
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What is the minimum amount of 8012-5600 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5600
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5600
  • 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 8012-5600 available by request