4401-0003 Screening compound: 1,3-diethyl 2-({[3-chloro-4-(furan-2-yl)phenyl]amino}methylidene)propanedioate

4401-0003 Screening compound: 1,3-diethyl 2-({[3-chloro-4-(furan-2-yl)phenyl]amino}methylidene)propanedioate
4401-0003 Screening compound: 1,3-diethyl 2-({[3-chloro-4-(furan-2-yl)phenyl]amino}methylidene)propanedioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4401-0003
1,3-diethyl 2-({[3-chloro-4-(furan-2-yl)phenyl]amino}methylidene)propanedioate

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

4401-0003

Molecular Formula

C18H18ClNO5 (C18 H18 ClNO5)

Compound Name

1,3-diethyl 2-({[3-chloro-4-(furan-2-yl)phenyl]amino}methylidene)propanedioate

IUPAC name

13-diethyl 2-({[3-chloro-4-(furan-2-yl)phenyl]amino}methylidene)propanedioate

SMILES

CCOC(C(C(OCC)=O)=CNc(cc1)cc(Cl)c1-c1ccco1)=O

InChI

InChI=1S/C18H18ClNO5/c1-3-23-17(21)14(18(22)24-4-2)11-20-12-7-8-13(15(19)10-12)16-6-5-9-25-16/h5-11,20H,3-4H2,1-2H3

InChI Key

BINUAPGEQDYDKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01954376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.8

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.035

Distribution Coefficient, logD

2.626

Water Solubility, LogSw

-4.54

Polar Surface Area

61.654

Acid Dissociation Constant (pKa)

6.01

Base Dissociation Constant (pKb)

2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

4401-0003 in Drug Discovery

Included in Screening Libraries

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

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4401-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4401-0003?
Check Price and Availability of 4401-0003, 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 4401-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4401-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4401-0003
  • 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 4401-0003 available by request