C119-0039 Screening compound: 3-ethyl 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C119-0039 Screening compound: 3-ethyl 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C119-0039 Screening compound: 3-ethyl 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C119-0039
3-ethyl 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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

C119-0039

Molecular Formula

C25H30BrNO7 (C25 H30 BrNO7)

Compound Name

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

IUPAC name

3-ethyl 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-27-dimethyl-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCOC(C(C1c(cc2OCC)cc(Br)c2OC)=C(C)NC(CC(C)C2C(OC)=O)=C1C2=O)=O

InChI

InChI=1S/C25H30BrNO7/c1-7-33-17-11-14(10-15(26)23(17)31-5)20-19(25(30)34-8-2)13(4)27-16-9-12(3)18(24(29)32-6)22(28)21(16)20/h10-12,18,20,27H,7-9H2,1-6H3

InChI Key

JIEFQQPPIBLUAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04057083

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.190

Distribution Coefficient, logD

0.356

Water Solubility, LogSw

-4.23

Polar Surface Area

80.675

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

48.00

C119-0039 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C119-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C119-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C119-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C119-0039
  • 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 C119-0039 available by request