C119-0091 Screening compound: 3-ethyl 6-methyl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C119-0091 Screening compound: 3-ethyl 6-methyl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C119-0091 Screening compound: 3-ethyl 6-methyl 4-(2-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 C119-0091
3-ethyl 6-methyl 4-(2-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

C119-0091

Molecular Formula

C22H24FNO5 (C22 H24 FNO5)

Compound Name

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

IUPAC name

3-ethyl 6-methyl 4-(2-fluorophenyl)-27-dimethyl-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCOC(C(C1c(cccc2)c2F)=C(C)NC(CC(C)C2C(OC)=O)=C1C2=O)=O

InChI

InChI=1S/C22H24FNO5/c1-5-29-22(27)17-12(3)24-15-10-11(2)16(21(26)28-4)20(25)19(15)18(17)13-8-6-7-9-14(13)23/h6-9,11,16,18,24H,5,10H2,1-4H3

InChI Key

VQQHHTRRVYLITH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04057135

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.43

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

3.621

Distribution Coefficient, logD

-0.049

Water Solubility, LogSw

-3.66

Polar Surface Area

65.747

Acid Dissociation Constant (pKa)

3.73

Base Dissociation Constant (pKb)

-4.05

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.90

C119-0091 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C119-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C119-0091?
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What is the minimum amount of C119-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C119-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C119-0091
  • 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 C119-0091 available by request