4099-6459 Screening compound: 2-(ethylsulfanyl)ethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6459 Screening compound: 2-(ethylsulfanyl)ethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6459 Screening compound: 2-(ethylsulfanyl)ethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6459
2-(ethylsulfanyl)ethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-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

4099-6459

Molecular Formula

C27H29NO4S (C27 H29 NO4 S)

Compound Name

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

IUPAC name

2-(ethylsulfanyl)ethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c2cc(Oc3ccccc3)ccc2)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C27H29NO4S/c1-3-33-16-15-31-27(30)24-18(2)28-22-13-8-14-23(29)26(22)25(24)19-9-7-12-21(17-19)32-20-10-5-4-6-11-20/h4-7,9-12,17,25,28H,3,8,13-16H2,1-2H3/t25-/m0/s1

InChI Key

VGMAXINGOJPORV-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02375942

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.6

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

5.376

Distribution Coefficient, logD

1.481

Water Solubility, LogSw

-5.39

Polar Surface Area

51.717

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4099-6459 in Drug Discovery

Included in Screening Libraries

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 4099-6459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6459?
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What is the minimum amount of 4099-6459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6459
  • 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 4099-6459 available by request