4984-0096 Screening compound: 3,3,6,6,10-pentamethyl-9-[3-(prop-2-yn-1-yloxy)phenyl]-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione

4984-0096 Screening compound: 3,3,6,6,10-pentamethyl-9-[3-(prop-2-yn-1-yloxy)phenyl]-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
4984-0096 Screening compound: 3,3,6,6,10-pentamethyl-9-[3-(prop-2-yn-1-yloxy)phenyl]-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4984-0096
3,3,6,6,10-pentamethyl-9-[3-(prop-2-yn-1-yloxy)phenyl]-1,2,3,4,5,6,7,8,9,10-decahydroacridine-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

4984-0096

Molecular Formula

C27H31NO3 (C27 H31 NO3)

Compound Name

3,3,6,6,10-pentamethyl-9-[3-(prop-2-yn-1-yloxy)phenyl]-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione

IUPAC name

336610-pentamethyl-9-[3-(prop-2-yn-1-yloxy)phenyl]-12345678910-decahydroacridine-18-dione

SMILES

CC(C)(C1)CC(N(C)C(CC(C)(C)C2)=C(C3c4cc(OCC#C)ccc4)C2=O)=C3C1=O

InChI

InChI=1S/C27H31NO3/c1-7-11-31-18-10-8-9-17(12-18)23-24-19(13-26(2,3)15-21(24)29)28(6)20-14-27(4,5)16-22(30)25(20)23/h1,8-10,12,23H,11,13-16H2,2-6H3

InChI Key

RTOTWYQAYGHAQF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04084140

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.954

Distribution Coefficient, logD

3.954

Water Solubility, LogSw

-4.17

Polar Surface Area

36.169

Acid Dissociation Constant (pKa)

24.96

Base Dissociation Constant (pKb)

-3.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.10

4984-0096 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4984-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4984-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4984-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4984-0096
  • 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 4984-0096 available by request