5794-0678 Screening compound: 3-methyl-2-phenyl-1,4-diazaspiro[4.4]nona-1,3-diene-1,4-diium-1,4-bis(olate)
Chemical Structure Depiction of ChemDiv screening compound 5794-0678
3-methyl-2-phenyl-1,4-diazaspiro[4.4]nona-1,3-diene-1,4-diium-1,4-bis(olate)
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
5794-0678
Molecular Formula
C14H16N2O2 (C14 H16 N2 O2)
Compound Name
3-methyl-2-phenyl-1,4-diazaspiro[4.4]nona-1,3-diene-1,4-diium-1,4-bis(olate)
IUPAC name
3-methyl-2-phenyl-14-diazaspiro[4.4]nona-13-diene-14-diium-14-bis(olate)
SMILES
CC(C(c1ccccc1)=[N+](C12CCCC2)[O-])=[N+]1[O-]
InChI
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
244.29
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
1.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
2.472
Distribution Coefficient, logD
2.472
Water Solubility, LogSw
-2.35
Polar Surface Area
39.139
Acid Dissociation Constant (pKa)
25.53
Base Dissociation Constant (pKb)
0.00
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
42.90
5794-0678 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Human Kinases Annotated Library (2415 compounds)
Selective Target Activity Profiling Library (14702 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with 5794-0678 chemical compound. It will be published here after verification.
Frequently Asked Questions
Check Price and Availability of 5794-0678, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
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)