S890-0260 Screening compound: 1-(4-hydroxy-octahydro-1H-isoindol-2-yl)-2-(3-methoxyphenyl)ethan-1-one
Chemical Structure Depiction of ChemDiv screening compound S890-0260
1-(4-hydroxy-octahydro-1H-isoindol-2-yl)-2-(3-methoxyphenyl)ethan-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
S890-0260
Molecular Formula
C17H23NO3 (C17 H23 NO3)
Compound Name
1-(4-hydroxy-octahydro-1H-isoindol-2-yl)-2-(3-methoxyphenyl)ethan-1-one
IUPAC name
1-[(3aR4R7aS)-4-hydroxy-octahydro-1H-isoindol-2-yl]-2-(3-methoxyphenyl)ethan-1-one
SMILES
COc1cccc(CC(N(C[C@@H]2CCC3)C[C@H]2[C@H]3O)=O)c1
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
289.37
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
1.695
Distribution Coefficient, logD
1.695
Water Solubility, LogSw
-1.82
Polar Surface Area
39.672
Acid Dissociation Constant (pKa)
17.73
Base Dissociation Constant (pKb)
-0.27
Number of Chiral Centers
3.00
Percent sp3 carbon bonding
58.82
S890-0260 in Drug Discovery
Included in Screening Libraries
3D-Fragment Library (4274 compounds)
Protein-Protein Interaction Library (218420 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- 3D
- Fragments
- Cyclic compounds
- PPI modulators
References: we are preparing a list of scientific research reports with S890-0260 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)