4687-0066 Screening compound: ethyl (2Z)-2-[(Z)-2-chloro-4,5-difluorobenzoyl]-3-(cyclopropylamino)prop-2-enoate

4687-0066 Screening compound: ethyl (2Z)-2-[(Z)-2-chloro-4,5-difluorobenzoyl]-3-(cyclopropylamino)prop-2-enoate
4687-0066 Screening compound: ethyl (2Z)-2-[(Z)-2-chloro-4,5-difluorobenzoyl]-3-(cyclopropylamino)prop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4687-0066
ethyl (2Z)-2-[(Z)-2-chloro-4,5-difluorobenzoyl]-3-(cyclopropylamino)prop-2-enoate

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

4687-0066

Molecular Formula

C15H14ClF2NO3 (C15 H14 ClF2 NO3)

Compound Name

ethyl (2Z)-2-[(Z)-2-chloro-4,5-difluorobenzoyl]-3-(cyclopropylamino)prop-2-enoate

IUPAC name

ethyl (2Z)-2-[(Z)-2-chloro-45-difluorobenzoyl]-3-(cyclopropylamino)prop-2-enoate

SMILES

CCOC(/C(/C(c(cc(c(F)c1)F)c1Cl)=O)=C\NC1CC1)=O

InChI

InChI=1S/C15H14ClF2NO3/c1-2-22-15(21)10(7-19-8-3-4-8)14(20)9-5-12(17)13(18)6-11(9)16/h5-8,19H,2-4H2,1H3

InChI Key

UUQBPARIUBTUKI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00844037

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.353

Distribution Coefficient, logD

3.352

Water Solubility, LogSw

-3.72

Polar Surface Area

47.439

Acid Dissociation Constant (pKa)

10.02

Base Dissociation Constant (pKb)

5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4687-0066 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 4687-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4687-0066?
Check Price and Availability of 4687-0066, 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 4687-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4687-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4687-0066
  • 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 4687-0066 available by request