C158-0018 Screening compound: 3-ethyl 6-methyl 4-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C158-0018 Screening compound: 3-ethyl 6-methyl 4-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C158-0018 Screening compound: 3-ethyl 6-methyl 4-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C158-0018
3-ethyl 6-methyl 4-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

C158-0018

Molecular Formula

C22H23ClFNO5 (C22 H23 ClFNO5)

Compound Name

3-ethyl 6-methyl 4-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

IUPAC name

3-ethyl 6-methyl 4-(4-chloro-3-fluorophenyl)-27-dimethyl-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCOC(C(C1c(cc2)cc(F)c2Cl)=C(C)NC(CC(C)C2C(OC)=O)=C1C2=O)=O

InChI

InChI=1S/C22H23ClFNO5/c1-5-30-22(28)17-11(3)25-15-8-10(2)16(21(27)29-4)20(26)19(15)18(17)12-6-7-13(23)14(24)9-12/h6-7,9-10,16,18,25H,5,8H2,1-4H3

InChI Key

KJGLYLYLQUUUHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04220550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.113

Distribution Coefficient, logD

0.279

Water Solubility, LogSw

-4.51

Polar Surface Area

65.747

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.90

C158-0018 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 C158-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C158-0018?
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What is the minimum amount of C158-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C158-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C158-0018
  • 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 C158-0018 available by request