![CAS 54094-19-8 Dimethyl [2-Oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4397-jpgcontextbwfzdgvyfhjvb3r8mzywndb8aw1hz2uvanblz3xoowyvadfmlzg5mzayodgwmdkyndyvrdqzotcuanbnfgeynmqyngy1mzlhmgy4nte5ngi4yzq3zdm5nza3nguzntlmzte5nde5zgq1nmuyn2ixnwjkodm4ngnjndmwnti.jpeg)
CAS RN: 54094-19-8
Dimethyl [2-Oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-161635
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
54094-19-8 / 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one
Basic Information
CAS
54094-19-8
Multi CAS
Yes
Molecular Formula
C12F3H14O5P
Molecular Weight
326.200000
Exact Mass
326.053095
InChI
InChI=1S/C12H14F3O5P/c1-18-21(17,19-2)8-10(16)7-20-11-5-3-4-9(6-11)12(13,14)15/h3-6H,7-8H2,1-2H3
InChIKey
MBGWNNJXMYHKQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
68.44
TPSA
61.83
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
1.8
Consensus LogP
2.57
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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
2.5
