5547-0190 Screening compound: 2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 3-chlorobenzoate

5547-0190 Screening compound: 2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 3-chlorobenzoate
5547-0190 Screening compound: 2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 3-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5547-0190
2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 3-chlorobenzoate

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

5547-0190

Molecular Formula

C31H31ClO6 (C31 H31 ClO6)

Compound Name

2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 3-chlorobenzoate

IUPAC name

2-methoxy-4-(3366-tetramethyl-18-dioxo-23456789-octahydro-1H-xanthen-9-yl)phenyl 3-chlorobenzoate

SMILES

CC(C)(C1)CC(OC(CC(C)(C)C2)=C(C3c(cc4)cc(OC)c4OC(c4cccc(Cl)c4)=O)C2=O)=C3C1=O

InChI

InChI=1S/C31H31ClO6/c1-30(2)13-20(33)27-24(15-30)37-25-16-31(3,4)14-21(34)28(25)26(27)17-9-10-22(23(12-17)36-5)38-29(35)18-7-6-8-19(32)11-18/h6-12,26H,13-16H2,1-5H3

InChI Key

SGFOWDPYCSFQKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03861930

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.04

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.743

Distribution Coefficient, logD

5.743

Water Solubility, LogSw

-6.19

Polar Surface Area

61.492

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.70

5547-0190 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 5547-0190 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5547-0190?
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What is the minimum amount of 5547-0190 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5547-0190
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5547-0190
  • 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 5547-0190 available by request