S581-1125 Screening compound: 2-(1-methyl-2-oxoazepan-3-yl)acetic acid
Chemical Structure Depiction of ChemDiv screening compound S581-1125
2-(1-methyl-2-oxoazepan-3-yl)acetic acid
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
S581-1125
Molecular Formula
C9H15NO3 (C9 H15 NO3)
Compound Name
2-(1-methyl-2-oxoazepan-3-yl)acetic acid
IUPAC name
2-(1-methyl-2-oxoazepan-3-yl)acetic acid
SMILES
CN(CCCCC1CC(O)=O)C1=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
185.22
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
2.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
-0.624
Distribution Coefficient, logD
-3.543
Water Solubility, LogSw
0.23
Polar Surface Area
45.559
Acid Dissociation Constant (pKa)
4.48
Base Dissociation Constant (pKb)
1.13
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
77.78
S581-1125 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)
Epitranscriptome Focused Small Molecule Library (20952 compounds)
Peptidomimetic Library (37031 compounds)
Included in 1.7M Stock Database
- 3D
- Fragments
- Cyclic compounds
- Mimetics
- PPI modulators
- Epigenetic
- PPI modulators
- Nervous system
- Hemic and lymphatic
- Congenital
- Metabolic
References: we are preparing a list of scientific research reports with S581-1125 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)