![CAS 125700-72-3 1-(Dimethylamino)-1-[(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)oxy]-N,N-dimethylmethanaminium hexafluorophosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/125700-72-3.gif)
CAS RN: 125700-72-3
1-(Dimethylamino)-1-[(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)oxy]-N,N-dimethylmethanaminium hexafluorophosphate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250726 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS125700-72-3
- Purity/Analytical Methods: >99.0%
125700-72-3 / [dimethylamino-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxy]methylidene]-dimethylazanium
Basic Information
CAS
125700-72-3
Multi CAS
No
Molecular Formula
C14H20N3O3+
Molecular Weight
278.330000
Exact Mass
278.150467
SMILES
CN(C)C(=[N+](C)C)ON1C(=O)C2C3CC(C2C1=O)C=C3
InChI
InChI=1S/C14H20N3O3/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19/h5-6,8-11H,7H2,1-4H3/q+1
InChIKey
GPBNVFDFVXCHMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.46
TPSA
52.86
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.07
XLogP3
0.5
Consensus LogP
0.11
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5
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