CAS RN: 113187-28-3
ALLYL DIETHYLPHOSPHONOACETATE
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.20250527 | 1ml | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS113187-28-3
- Purity/Analytical Methods: >99.0%
113187-28-3 / prop-2-enyl 2-diethoxyphosphorylacetate
Allyl P,P-diethylphosphonoacetate | DTXSID50404519 | RefChem:318084
Basic Information
CAS
113187-28-3
Multi CAS
No
Molecular Formula
C9H17O5P
Molecular Weight
236.200000
Exact Mass
236.081361
SMILES
CCOP(=O)(CC(=O)OCC=C)OCC
InChI
InChI=1S/C9H17O5P/c1-4-7-12-9(10)8-15(11,13-5-2)14-6-3/h4H,1,5-8H2,2-3H3
InChIKey
USZLAMOPIWNLPH-UHFFFAOYSA-N
Synonyms
Allyl P,P-diethylphosphonoacetate
DTXSID50404519
RefChem:318084
DTXCID30355373
626-620-7
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
56.88
TPSA
61.83
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
0.8
Consensus LogP
1.51
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly 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)
-2.75
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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