5991-0081 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0081 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0081 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0081
2-(ethylsulfanyl)ethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-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

5991-0081

Molecular Formula

C23H28BrNO5S (C23 H28 BrNO5 S)

Compound Name

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

IUPAC name

2-(ethylsulfanyl)ethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc1cc(C2C(C(CCC3)=O)=C3NC(C)=C2C(OCCSCC)=O)cc(Br)c1O

InChI

InChI=1S/C23H28BrNO5S/c1-4-29-18-12-14(11-15(24)22(18)27)20-19(23(28)30-9-10-31-5-2)13(3)25-16-7-6-8-17(26)21(16)20/h11-12,20,25,27H,4-10H2,1-3H3/t20-/m0/s1

InChI Key

XNTIUCIZYPSQBE-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01446351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.457

Distribution Coefficient, logD

0.562

Water Solubility, LogSw

-4.19

Polar Surface Area

67.658

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

5991-0081 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5991-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0081?
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What is the minimum amount of 5991-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0081
  • 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 5991-0081 available by request