![CAS 54543-01-0 [(E)-3-Methyl-2-oxo-3-pentenyl]phosphonic acid diethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54543-01-0.gif)
CAS RN: 54543-01-0
[(E)-3-Methyl-2-oxo-3-pentenyl]phosphonic acid diethyl ester
- Product code: SSC-162254
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 |
54543-01-0 / (E)-1-diethoxyphosphoryl-3-methylpent-3-en-2-one
Basic Information
CAS
54543-01-0
Multi CAS
No
Molecular Formula
C10H19O4P
Molecular Weight
234.230000
Exact Mass
234.102096
InChI
InChI=1S/C10H19O4P/c1-5-9(4)10(11)8-15(12,13-6-2)14-7-3/h5H,6-8H2,1-4H3/b9-5+
InChIKey
WKMHQOZPIUQDCU-WEVVVXLNSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
60.16
TPSA
52.6
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
1.2
Consensus LogP
2.15
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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