0986-0277 Screening compound: 3,5-dimethyl-1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridin-1-ium

0986-0277 Screening compound: 3,5-dimethyl-1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridin-1-ium
0986-0277 Screening compound: 3,5-dimethyl-1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0986-0277
3,5-dimethyl-1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridin-1-ium

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

0986-0277

Molecular Formula

C16H17N2O3 (C16 H17 N2 O3)

Compound Name

3,5-dimethyl-1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridin-1-ium

IUPAC name

35-dimethyl-1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridin-1-ium

SMILES

Cc1c[n+](CC(c2cc([N+]([O-])=O)c(C)cc2)=O)cc(C)c1

InChI

InChI=1S/C16H17N2O3/c1-11-6-12(2)9-17(8-11)10-16(19)14-5-4-13(3)15(7-14)18(20)21/h4-9H,10H2,1-3H3/q+1

InChI Key

NDEIHLQHVDDFJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01023849

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

285.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.777

Distribution Coefficient, logD

3.777

Water Solubility, LogSw

-3.90

Polar Surface Area

49.145

Acid Dissociation Constant (pKa)

18.64

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

0986-0277 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0986-0277 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0986-0277?
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What is the minimum amount of 0986-0277 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0986-0277
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0986-0277
  • 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 0986-0277 available by request