1493-0447 Screening compound: 4-(benzylcarbamoyl)pyridin-1-ium-1-olate

1493-0447 Screening compound: 4-(benzylcarbamoyl)pyridin-1-ium-1-olate
1493-0447 Screening compound: 4-(benzylcarbamoyl)pyridin-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1493-0447
4-(benzylcarbamoyl)pyridin-1-ium-1-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

1493-0447

Molecular Formula

C13H12N2O2 (C13 H12 N2 O2)

Compound Name

4-(benzylcarbamoyl)pyridin-1-ium-1-olate

IUPAC name

4-(benzylcarbamoyl)pyridin-1-ium-1-olate

SMILES

[O-][n+](cc1)ccc1C(NCc1ccccc1)=O

InChI

InChI=1S/C13H12N2O2/c16-13(12-6-8-15(17)9-7-12)14-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,16)

InChI Key

ADBUWOWRJOIKST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00534268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

228.25

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.162

Distribution Coefficient, logD

1.162

Water Solubility, LogSw

-1.56

Polar Surface Area

44.966

Acid Dissociation Constant (pKa)

10.64

Base Dissociation Constant (pKb)

-5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

1493-0447 in Drug Discovery

Included in Screening Libraries

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

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 1493-0447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1493-0447?
Check Price and Availability of 1493-0447, 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 1493-0447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1493-0447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1493-0447
  • 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 1493-0447 available by request