8017-8425 Screening compound: ethyl 3-{[(6-chloro-2-oxo-2H-chromen-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate

8017-8425 Screening compound: ethyl 3-{[(6-chloro-2-oxo-2H-chromen-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate
8017-8425 Screening compound: ethyl 3-{[(6-chloro-2-oxo-2H-chromen-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8425
ethyl 3-{[(6-chloro-2-oxo-2H-chromen-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate

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

8017-8425

Molecular Formula

C22H20ClNO5 (C22 H20 ClNO5)

Compound Name

ethyl 3-{[(6-chloro-2-oxo-2H-chromen-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate

IUPAC name

ethyl 3-[(6-chloro-2-oxo-2H-chromen-3-yl)formamido]-3-(4-methylphenyl)propanoate

SMILES

CCOC(CC(c1ccc(C)cc1)NC(C1=Cc(cc(cc2)Cl)c2OC1=O)=O)=O

InChI

InChI=1S/C22H20ClNO5/c1-3-28-20(25)12-18(14-6-4-13(2)5-7-14)24-21(26)17-11-15-10-16(23)8-9-19(15)29-22(17)27/h4-11,18H,3,12H2,1-2H3,(H,24,26)/t18-/m0/s1

InChI Key

ZBRXEBDSNUEGTG-SFHVURJKSA-N

MDL Number (MFCD)

MFCD06618626

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.342

Distribution Coefficient, logD

4.342

Water Solubility, LogSw

-4.84

Polar Surface Area

65.363

Acid Dissociation Constant (pKa)

10.30

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.73

8017-8425 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-8425 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8425?
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What is the minimum amount of 8017-8425 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8425
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8425
  • 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 8017-8425 available by request