8017-5347 Screening compound: (3aS,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

8017-5347 Screening compound: (3aS,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
8017-5347 Screening compound: (3aS,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5347
(3aS,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

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

8017-5347

Molecular Formula

C20H15BrF3NO2 (C20 H15 BrF3 NO2)

Compound Name

(3aS,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

IUPAC name

(3aS4R9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3H3aH4H5H9bH-cyclopenta[c]quinoline-6-carboxylic acid

SMILES

OC(c(cc(cc1[C@H]2C=CC[C@H]22)Br)c1N[C@@H]2c1c(C(F)(F)F)cccc1)=O

InChI

InChI=1S/C20H15BrF3NO2/c21-10-8-14-11-5-3-6-12(11)17(25-18(14)15(9-10)19(26)27)13-4-1-2-7-16(13)20(22,23)24/h1-5,7-9,11-12,17,25H,6H2,(H,26,27)/t11-,12-,17+/m0/s1

InChI Key

FSJSKGPHUKTDIJ-NVGCLXPQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.24

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.947

Distribution Coefficient, logD

3.639

Water Solubility, LogSw

-5.74

Polar Surface Area

38.478

Acid Dissociation Constant (pKa)

5.09

Base Dissociation Constant (pKb)

-5.39

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

25.00

8017-5347 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-5347 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5347?
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What is the minimum amount of 8017-5347 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5347
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5347
  • 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 8017-5347 available by request