0933-0049 Screening compound: phenyl N-[(2E)-2-cyano-2-(phenylmethylidene)acetyl]carbamate

0933-0049 Screening compound: phenyl N-[(2E)-2-cyano-2-(phenylmethylidene)acetyl]carbamate
0933-0049 Screening compound: phenyl N-[(2E)-2-cyano-2-(phenylmethylidene)acetyl]carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0933-0049
phenyl N-[(2E)-2-cyano-2-(phenylmethylidene)acetyl]carbamate

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

0933-0049

Molecular Formula

C17H12N2O3 (C17 H12 N2 O3)

Compound Name

phenyl N-[(2E)-2-cyano-2-(phenylmethylidene)acetyl]carbamate

IUPAC name

phenyl N-[(2E)-2-cyano-2-(phenylmethylidene)acetyl]carbamate

SMILES

N#C/C(/C(NC(Oc1ccccc1)=O)=O)=C\c1ccccc1

InChI

InChI=1S/C17H12N2O3/c18-12-14(11-13-7-3-1-4-8-13)16(20)19-17(21)22-15-9-5-2-6-10-15/h1-11H,(H,19,20,21)

InChI Key

UATAWJLLMSZOSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00788631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

292.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.204

Distribution Coefficient, logD

1.798

Water Solubility, LogSw

-3.59

Polar Surface Area

62.541

Acid Dissociation Constant (pKa)

6.01

Base Dissociation Constant (pKb)

-4.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

0933-0049 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0933-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0933-0049?
Check Price and Availability of 0933-0049, 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 0933-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0933-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0933-0049
  • 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 0933-0049 available by request