2431-3878 Screening compound: 7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

2431-3878 Screening compound: 7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2431-3878 Screening compound: 7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2431-3878
7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

2431-3878

Molecular Formula

C23H18ClN3O3 (C23 H18 ClN3 O3)

Compound Name

7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(NC(CC(C1)c(cc2)ccc2Cl)=C(C2c(cc3)ccc3[N+]([O-])=O)C1=O)=C2C#N

InChI

InChI=1S/C23H18ClN3O3/c1-13-19(12-25)22(15-4-8-18(9-5-15)27(29)30)23-20(26-13)10-16(11-21(23)28)14-2-6-17(24)7-3-14/h2-9,16,22,26H,10-11H2,1H3

InChI Key

VPAXLOXNUMKTBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01529764

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.87

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.956

Distribution Coefficient, logD

1.862

Water Solubility, LogSw

-5.41

Polar Surface Area

74.087

Acid Dissociation Constant (pKa)

4.31

Base Dissociation Constant (pKb)

-3.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.70

2431-3878 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 2431-3878 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2431-3878?
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What is the minimum amount of 2431-3878 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2431-3878
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2431-3878
  • 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 2431-3878 available by request