5991-0504 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0504 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0504 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0504
2-(ethylsulfanyl)ethyl 4-(3-bromo-4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-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

5991-0504

Molecular Formula

C28H29BrFNO4S (C28 H29 BrFNO4 S)

Compound Name

2-(ethylsulfanyl)ethyl 4-(3-bromo-4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-(3-bromo-4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c(cc2)cc(Br)c2F)=C(C)NC(CC(C2)c(cccc3)c3OC)=C1C2=O)=O

InChI

InChI=1S/C28H29BrFNO4S/c1-4-36-12-11-35-28(33)25-16(2)31-22-14-18(19-7-5-6-8-24(19)34-3)15-23(32)27(22)26(25)17-9-10-21(30)20(29)13-17/h5-10,13,18,26,31H,4,11-12,14-15H2,1-3H3

InChI Key

HFTAZQJCRVVHSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03312529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.330

Distribution Coefficient, logD

1.850

Water Solubility, LogSw

-5.48

Polar Surface Area

52.328

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.70

References: we are preparing a list of scientific research reports with 5991-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0504?
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What is the minimum amount of 5991-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0504
  • 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 5991-0504 available by request