6134-4218 Screening compound: 4-{[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]methyl}benzoic acid

6134-4218 Screening compound: 4-{[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]methyl}benzoic acid
6134-4218 Screening compound: 4-{[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]methyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6134-4218
4-{[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]methyl}benzoic 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

6134-4218

Molecular Formula

C27H23BrO6 (C27 H23 BrO6)

Compound Name

4-{[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]methyl}benzoic acid

IUPAC name

4-{[4-bromo-2-(18-dioxo-23456789-octahydro-1H-xanthen-9-yl)phenoxy]methyl}benzoic acid

SMILES

OC(c1ccc(COc(cc2)c(C3C(C(CCC4)=O)=C4OC(CCC4)=C3C4=O)cc2Br)cc1)=O

InChI

InChI=1S/C27H23BrO6/c28-17-11-12-21(33-14-15-7-9-16(10-8-15)27(31)32)18(13-17)24-25-19(29)3-1-5-22(25)34-23-6-2-4-20(30)26(23)24/h7-13,24H,1-6,14H2,(H,31,32)

InChI Key

GSWQQRNUOLNPDL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03725593

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.422

Distribution Coefficient, logD

2.450

Water Solubility, LogSw

-5.73

Polar Surface Area

69.120

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

6134-4218 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 6134-4218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6134-4218?
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What is the minimum amount of 6134-4218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6134-4218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6134-4218
  • 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 6134-4218 available by request