4099-6514 Screening compound: 2-(ethylsulfanyl)ethyl 4-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6514 Screening compound: 2-(ethylsulfanyl)ethyl 4-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6514 Screening compound: 2-(ethylsulfanyl)ethyl 4-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6514
2-(ethylsulfanyl)ethyl 4-(4-chlorophenyl)-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

4099-6514

Molecular Formula

C21H24ClNO3S (C21 H24 ClNO3 S)

Compound Name

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

IUPAC name

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

SMILES

CCSCCOC(C(C1c(cc2)ccc2Cl)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C21H24ClNO3S/c1-3-27-12-11-26-21(25)18-13(2)23-16-5-4-6-17(24)20(16)19(18)14-7-9-15(22)10-8-14/h7-10,19,23H,3-6,11-12H2,1-2H3/t19-/m0/s1

InChI Key

KBMUVQOKISYEBL-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02375981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.336

Distribution Coefficient, logD

0.440

Water Solubility, LogSw

-4.99

Polar Surface Area

44.969

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

References: we are preparing a list of scientific research reports with 4099-6514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6514?
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What is the minimum amount of 4099-6514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6514
  • 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 4099-6514 available by request