8017-2413 Screening compound: methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

8017-2413 Screening compound: methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
8017-2413 Screening compound: methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-2413
methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-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

8017-2413

Molecular Formula

C21H17ClF3NO2 (C21 H17 ClF3 NO2)

Compound Name

methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

IUPAC name

methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3H3aH4H5H9bH-cyclopenta[c]quinoline-9-carboxylate

SMILES

COC(c(cc1)c(C2C=CCC2C(c2c(C(F)(F)F)cccc2)N2)c2c1Cl)=O

InChI

InChI=1S/C21H17ClF3NO2/c1-28-20(27)14-9-10-16(22)19-17(14)11-6-4-7-12(11)18(26-19)13-5-2-3-8-15(13)21(23,24)25/h2-6,8-12,18,26H,7H2,1H3/t11?,12?,18-/m0/s1

InChI Key

NRDYEOBJMGFFQC-GFJXOLGBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.82

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.987

Distribution Coefficient, logD

5.987

Water Solubility, LogSw

-6.01

Polar Surface Area

31.243

Acid Dissociation Constant (pKa)

15.02

Base Dissociation Constant (pKb)

-5.92

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

28.57

References: we are preparing a list of scientific research reports with 8017-2413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-2413?
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What is the minimum amount of 8017-2413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-2413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-2413
  • 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 8017-2413 available by request