8013-2989 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl[(4-nitrophenyl)methyl]azanium

8013-2989 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl[(4-nitrophenyl)methyl]azanium
8013-2989 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl[(4-nitrophenyl)methyl]azanium alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2989
(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl[(4-nitrophenyl)methyl]azanium

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

8013-2989

Molecular Formula

C20H25N4O3S (C20 H25 N4 O3 S)

Compound Name

(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl[(4-nitrophenyl)methyl]azanium

IUPAC name

(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl[(4-nitrophenyl)methyl]azanium

SMILES

Cc(nc1SCC[N+](C)(C)Cc(cc2)ccc2[N+]([O-])=O)cc(COC)c1C#N

InChI

InChI=1S/C20H25N4O3S/c1-15-11-17(14-27-4)19(12-21)20(22-15)28-10-9-24(2,3)13-16-5-7-18(8-6-16)23(25)26/h5-8,11H,9-10,13-14H2,1-4H3/q+1

InChI Key

UIMMSSVDHIMBNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764304

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

401.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.985

Distribution Coefficient, logD

2.985

Water Solubility, LogSw

-3.16

Polar Surface Area

67.717

Acid Dissociation Constant (pKa)

26.37

Base Dissociation Constant (pKb)

0.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with 8013-2989 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2989?
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What is the minimum amount of 8013-2989 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2989
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2989
  • 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 8013-2989 available by request