4099-6684 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6684 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6684 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6684
2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-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

4099-6684

Molecular Formula

C25H31NO5S (C25 H31 NO5 S)

Compound Name

2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-[4-(acetyloxy)phenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c(cc2)ccc2OC(C)=O)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C25H31NO5S/c1-6-32-12-11-30-24(29)21-15(2)26-19-13-25(4,5)14-20(28)23(19)22(21)17-7-9-18(10-8-17)31-16(3)27/h7-10,22,26H,6,11-14H2,1-5H3/t22-/m0/s1

InChI Key

HYNZAIKTUJHPTC-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02632891

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.826

Distribution Coefficient, logD

-0.461

Water Solubility, LogSw

-4.17

Polar Surface Area

65.720

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

References: we are preparing a list of scientific research reports with 4099-6684 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6684?
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What is the minimum amount of 4099-6684 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6684
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6684
  • 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 4099-6684 available by request