4209-0117 Screening compound: 1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)pyrrolidin-1-ium
Chemical Structure Depiction of ChemDiv screening compound 4209-0117
1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)pyrrolidin-1-ium
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
4209-0117
Molecular Formula
C17H20NO (C17 H20 NO)
Compound Name
1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)pyrrolidin-1-ium
IUPAC name
1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)pyrrolidin-1-ium
SMILES
OCC#CC[N+]1(CC#Cc2ccccc2)CCCC1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
254.35
Hydrogen Bond Acceptors Count
1.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
2
Partition Coefficient, logP
2.813
Distribution Coefficient, logD
2.813
Water Solubility, LogSw
-2.78
Polar Surface Area
18.137
Acid Dissociation Constant (pKa)
15.49
Base Dissociation Constant (pKb)
0.00
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
41.20
4209-0117 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Human Transcription Factors Annotated Library (5098 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Covalent Inhibitors Library (7986 compounds)
?ysteine Targeted Covalent Library (39471 compounds)
Included in 1.7M Stock Database
- Cyclic compounds
- 3D
- Fragments
References: we are preparing a list of scientific research reports with 4209-0117 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)