8004-9488 Screening compound: 2-[4-(methoxycarbonyl)anilino]-2-oxoethyl isonicotinate

8004-9488 Screening compound: 2-[4-(methoxycarbonyl)anilino]-2-oxoethyl isonicotinate
8004-9488 Screening compound: 2-[4-(methoxycarbonyl)anilino]-2-oxoethyl isonicotinate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-9488
2-[4-(methoxycarbonyl)anilino]-2-oxoethyl isonicotinate

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

8004-9488

Molecular Formula

C16H14N2O5 (C16 H14 N2 O5)

Compound Name

2-[4-(methoxycarbonyl)anilino]-2-oxoethyl isonicotinate

IUPAC name

{[4-(methoxycarbonyl)phenyl]carbamoyl}methyl pyridine-4-carboxylate

SMILES

COC(c(cc1)ccc1NC(COC(c1ccncc1)=O)=O)=O

InChI

InChI=1S/C16H14N2O5/c1-22-15(20)11-2-4-13(5-3-11)18-14(19)10-23-16(21)12-6-8-17-9-7-12/h2-9H,10H2,1H3,(H,18,19)

InChI Key

OPRRJOKUHJHKIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00746934

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.3

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.158

Distribution Coefficient, logD

2.157

Water Solubility, LogSw

-2.43

Polar Surface Area

74.848

Acid Dissociation Constant (pKa)

11.29

Base Dissociation Constant (pKb)

4.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8004-9488 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8004-9488 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-9488?
Check Price and Availability of 8004-9488, 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 8004-9488 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-9488
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-9488
  • 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 8004-9488 available by request