6197-0135 Screening compound: 3-(4-chloro-3,5-dimethylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

6197-0135 Screening compound: 3-(4-chloro-3,5-dimethylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one
6197-0135 Screening compound: 3-(4-chloro-3,5-dimethylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6197-0135
3-(4-chloro-3,5-dimethylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

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

6197-0135

Molecular Formula

C23H21ClF3NO4 (C23 H21 ClF3 NO4)

Compound Name

3-(4-chloro-3,5-dimethylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

IUPAC name

3-(4-chloro-35-dimethylphenoxy)-7-hydroxy-8-[(pyrrolidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

SMILES

Cc1cc(OC2=C(C(F)(F)F)Oc(c(CN3CCCC3)c(cc3)O)c3C2=O)cc(C)c1Cl

InChI

InChI=1S/C23H21ClF3NO4/c1-12-9-14(10-13(2)18(12)24)31-21-19(30)15-5-6-17(29)16(11-28-7-3-4-8-28)20(15)32-22(21)23(25,26)27/h5-6,9-10,29H,3-4,7-8,11H2,1-2H3

InChI Key

FFDXFRAWRARZKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04990861

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.87

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.853

Distribution Coefficient, logD

4.515

Water Solubility, LogSw

-5.61

Polar Surface Area

47.946

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

9.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

6197-0135 in Drug Discovery

Included in Screening Libraries

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 6197-0135 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6197-0135?
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What is the minimum amount of 6197-0135 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6197-0135
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6197-0135
  • 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 6197-0135 available by request