8013-4066 Screening compound: N-[(4-methoxyphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide

8013-4066 Screening compound: N-[(4-methoxyphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide
8013-4066 Screening compound: N-[(4-methoxyphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4066
N-[(4-methoxyphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide

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

8013-4066

Molecular Formula

C18H15NO4 (C18 H15 NO4)

Compound Name

N-[(4-methoxyphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide

IUPAC name

N-[(4-methoxyphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide

SMILES

COc1ccc(CNC(C2=Cc(cccc3)c3OC2=O)=O)cc1

InChI

InChI=1S/C18H15NO4/c1-22-14-8-6-12(7-9-14)11-19-17(20)15-10-13-4-2-3-5-16(13)23-18(15)21/h2-10H,11H2,1H3,(H,19,20)

InChI Key

PCCRYRRYEQKQHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03389251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

309.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.429

Distribution Coefficient, logD

2.429

Water Solubility, LogSw

-2.74

Polar Surface Area

53.117

Acid Dissociation Constant (pKa)

11.40

Base Dissociation Constant (pKb)

-3.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

8013-4066 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8013-4066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4066?
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What is the minimum amount of 8013-4066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4066
  • 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 8013-4066 available by request