K781-5523 Screening compound: (2E)-3-{[(4-methylphenyl)methyl]carbamoyl}prop-2-enoic acid

K781-5523 Screening compound: (2E)-3-{[(4-methylphenyl)methyl]carbamoyl}prop-2-enoic acid
K781-5523 Screening compound: (2E)-3-{[(4-methylphenyl)methyl]carbamoyl}prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5523
(2E)-3-{[(4-methylphenyl)methyl]carbamoyl}prop-2-enoic acid

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

K781-5523

Molecular Formula

C12H13NO3 (C12 H13 NO3)

Compound Name

(2E)-3-{[(4-methylphenyl)methyl]carbamoyl}prop-2-enoic acid

IUPAC name

(2E)-3-{[(4-methylphenyl)methyl]carbamoyl}prop-2-enoic acid

SMILES

Cc1ccc(CNC(/C=C/C(O)=O)=O)cc1

InChI

InChI=1S/C12H13NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)

InChI Key

NEUHICJDMZVKSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00114050

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

219.24

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.655

Distribution Coefficient, logD

-2.390

Water Solubility, LogSw

-1.89

Polar Surface Area

53.094

Acid Dissociation Constant (pKa)

3.35

Base Dissociation Constant (pKb)

2.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

K781-5523 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with K781-5523 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5523?
Check Price and Availability of K781-5523, 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 K781-5523 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5523
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5523
  • 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 K781-5523 available by request