CAS RN: 146801-07-2
Pentadecyl 2-(trimethylazaniumyl)ethyl phosphate
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.20250822 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: LINP887320
146801-07-2 / pentadecyl 2-(trimethylazaniumyl)ethyl phosphate
Basic Information
CAS
146801-07-2
Multi CAS
No
Molecular Formula
C20H44NO4P
Molecular Weight
393.500000
Exact Mass
393.300796
SMILES
CCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChI
InChI=1S/C20H44NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-26(22,23)25-20-18-21(2,3)4/h5-20H2,1-4H3
InChIKey
HITMISAYDYAKTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
19
H-bond acceptors
4
Molar refractivity
108.1
TPSA
58.59
LogP / Solubility
WLOGP
5.29
MLOGP
4.67
XLogP3
6.2
Consensus LogP
5.39
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
