2539-4043 Screening compound: ethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2539-4043 Screening compound: ethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2539-4043 Screening compound: ethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2539-4043
ethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

2539-4043

Molecular Formula

C25H24N2O5 (C25 H24 N2 O5)

Compound Name

ethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

ethyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7-phenyl-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOC(C(C1c(cccc2)c2[N+]([O-])=O)=C(C)NC(CC(C2)c3ccccc3)=C1C2=O)=O

InChI

InChI=1S/C25H24N2O5/c1-3-32-25(29)22-15(2)26-19-13-17(16-9-5-4-6-10-16)14-21(28)24(19)23(22)18-11-7-8-12-20(18)27(30)31/h4-12,17,23,26H,3,13-14H2,1-2H3

InChI Key

REMCRWXOWODPEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00614939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.924

Distribution Coefficient, logD

0.444

Water Solubility, LogSw

-4.59

Polar Surface Area

77.484

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.86

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

2539-4043 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2539-4043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2539-4043?
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What is the minimum amount of 2539-4043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2539-4043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2539-4043
  • 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 2539-4043 available by request