3509-0047 Screening compound: 9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one

3509-0047 Screening compound: 9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one
3509-0047 Screening compound: 9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3509-0047
9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-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

3509-0047

Molecular Formula

C23H22O4 (C23 H22 O4)

Compound Name

9-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one

IUPAC name

9-[2-(4-hydroxyphenyl)-2-oxoethyl]-33-dimethyl-2349-tetrahydro-1H-xanthen-1-one

SMILES

CC(C)(C1)CC(Oc2c(C3CC(c(cc4)ccc4O)=O)cccc2)=C3C1=O

InChI

InChI=1S/C23H22O4/c1-23(2)12-19(26)22-17(11-18(25)14-7-9-15(24)10-8-14)16-5-3-4-6-20(16)27-21(22)13-23/h3-10,17,24H,11-13H2,1-2H3/t17-/m0/s1

InChI Key

MGJUOHMAFACQFM-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01460915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.653

Distribution Coefficient, logD

3.561

Water Solubility, LogSw

-4.07

Polar Surface Area

50.953

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

3509-0047 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3509-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3509-0047?
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What is the minimum amount of 3509-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3509-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3509-0047
  • 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 3509-0047 available by request