3453-0664 Screening compound: 3-(2-bromophenoxy)-7-hydroxy-8-[(piperidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

3453-0664 Screening compound: 3-(2-bromophenoxy)-7-hydroxy-8-[(piperidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one
3453-0664 Screening compound: 3-(2-bromophenoxy)-7-hydroxy-8-[(piperidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3453-0664
3-(2-bromophenoxy)-7-hydroxy-8-[(piperidin-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

3453-0664

Molecular Formula

C22H19BrF3NO4 (C22 H19 BrF3 NO4)

Compound Name

3-(2-bromophenoxy)-7-hydroxy-8-[(piperidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

IUPAC name

3-(2-bromophenoxy)-7-hydroxy-8-[(piperidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

SMILES

Oc(cc1)c(CN2CCCCC2)c(OC(C(F)(F)F)=C2Oc(cccc3)c3Br)c1C2=O

InChI

InChI=1S/C22H19BrF3NO4/c23-15-6-2-3-7-17(15)30-20-18(29)13-8-9-16(28)14(12-27-10-4-1-5-11-27)19(13)31-21(20)22(24,25)26/h2-3,6-9,28H,1,4-5,10-12H2

InChI Key

WDGKNWLJICASHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.3

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

5.221

Distribution Coefficient, logD

4.287

Water Solubility, LogSw

-5.00

Polar Surface Area

47.666

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

8.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

3453-0664 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 3453-0664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3453-0664?
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What is the minimum amount of 3453-0664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3453-0664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3453-0664
  • 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 3453-0664 available by request