2144-0729 Screening compound: 9-[3-iodo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

2144-0729 Screening compound: 9-[3-iodo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
2144-0729 Screening compound: 9-[3-iodo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 2144-0729
9-[3-iodo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

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

2144-0729

Molecular Formula

C27H29IO5 (C27 H29 IO5)

Compound Name

9-[3-iodo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

IUPAC name

9-[3-iodo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-3366-tetramethyl-23456789-octahydro-1H-xanthene-18-dione

SMILES

CC(C)(C1)CC(OC(CC(C)(C)C2)=C(C3c(cc4OC)cc(I)c4OCC#C)C2=O)=C3C1=O

InChI

InChI=1S/C27H29IO5/c1-7-8-32-25-16(28)9-15(10-19(25)31-6)22-23-17(29)11-26(2,3)13-20(23)33-21-14-27(4,5)12-18(30)24(21)22/h1,9-10,22H,8,11-14H2,2-6H3

InChI Key

QWAPCIDSQXUMQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01065877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.129

Distribution Coefficient, logD

5.129

Water Solubility, LogSw

-5.05

Polar Surface Area

48.619

Acid Dissociation Constant (pKa)

24.96

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.10

2144-0729 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2144-0729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2144-0729?
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What is the minimum amount of 2144-0729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2144-0729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2144-0729
  • 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 2144-0729 available by request