1114-0172 Screening compound: 5-formyl-4-(4-methyl-1-pyridiniumyl)-1-phenyl-1H-imidazol-2-olate

1114-0172 Screening compound: 5-formyl-4-(4-methyl-1-pyridiniumyl)-1-phenyl-1H-imidazol-2-olate
1114-0172 Screening compound: 5-formyl-4-(4-methyl-1-pyridiniumyl)-1-phenyl-1H-imidazol-2-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1114-0172
5-formyl-4-(4-methyl-1-pyridiniumyl)-1-phenyl-1H-imidazol-2-olate

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

1114-0172

Molecular Formula

C16H13N3O2 (C16 H13 N3 O2)

Compound Name

5-formyl-4-(4-methyl-1-pyridiniumyl)-1-phenyl-1H-imidazol-2-olate

IUPAC name

1-(5-formyl-2-oxido-1-phenyl-1H-imidazol-4-yl)-4-methyl-1lambda5-pyridin-1-ylium

SMILES

Cc(cc1)cc[n+]1-c(nc1[O-])c(C=O)n1-c1ccccc1

InChI

InChI=1S/C16H13N3O2/c1-12-7-9-18(10-8-12)15-14(11-20)19(16(21)17-15)13-5-3-2-4-6-13/h2-11H,1H3

InChI Key

BMWQJCRRKBWLIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00583926

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

279.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.569

Distribution Coefficient, logD

2.569

Water Solubility, LogSw

-2.29

Polar Surface Area

45.104

Acid Dissociation Constant (pKa)

29.62

Base Dissociation Constant (pKb)

1.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

1114-0172 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1114-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1114-0172?
Check Price and Availability of 1114-0172, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 1114-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1114-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1114-0172
  • 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 1114-0172 available by request