CAS RN: 15916-48-0
DIETHYL-3-BUTENYLPHOSPHONATE 95
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS15916-48-0
- Purity/Analytical Methods: >99.0%
15916-48-0 / 4-diethoxyphosphorylbut-1-ene
Basic Information
CAS
15916-48-0
Multi CAS
No
Molecular Formula
C8H17O3P
Molecular Weight
192.190000
Exact Mass
192.091531
SMILES
CCOP(=O)(CCC=C)OCC
InChI
InChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4H,1,5-8H2,2-3H3
InChIKey
NUDGAPYPOAQVLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
50.54
TPSA
35.53
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
1.3
Consensus LogP
2.21
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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