8011-8779 Screening compound: sec-butyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

8011-8779 Screening compound: sec-butyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
8011-8779 Screening compound: sec-butyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-8779
sec-butyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

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

8011-8779

Molecular Formula

C24H28F3NO3 (C24 H28 F3 NO3)

Compound Name

sec-butyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

IUPAC name

butan-2-yl 277-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-145678-hexahydroquinoline-3-carboxylate

SMILES

CCC(C)OC(C(C1c2ccc(C(F)(F)F)cc2)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C24H28F3NO3/c1-6-13(2)31-22(30)19-14(3)28-17-11-23(4,5)12-18(29)21(17)20(19)15-7-9-16(10-8-15)24(25,26)27/h7-10,13,20,28H,6,11-12H2,1-5H3

InChI Key

IEZGPYRAYNHBCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02188156

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.905

Distribution Coefficient, logD

1.618

Water Solubility, LogSw

-5.70

Polar Surface Area

44.237

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

8011-8779 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 8011-8779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-8779?
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What is the minimum amount of 8011-8779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-8779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-8779
  • 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 8011-8779 available by request