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[ CAS No. 3699-66-9 ] {[proInfo.proName]}

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Chemical Structure| 3699-66-9
Chemical Structure| 3699-66-9
Structure of 3699-66-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3699-66-9 ]

CAS No. :3699-66-9 MDL No. :MFCD00009159
Formula : C9H19O5P Boiling Point : -
Linear Structure Formula :- InChI Key :BVSRWCMAJISCTD-UHFFFAOYSA-N
M.W : 238.22 Pubchem ID :107155
Synonyms :
Triethyl 2-phosphonopropionate

Calculated chemistry of [ 3699-66-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.5
TPSA : 71.64 Ų

Pharmacokinetics

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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 1.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.36
Solubility : 10.5 mg/ml ; 0.0441 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 2.44 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 3.09 mg/ml ; 0.013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.09

Safety of [ 3699-66-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3699-66-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 3699-66-9 ]
  • Downstream synthetic route of [ 3699-66-9 ]

[ 3699-66-9 ] Synthesis Path-Upstream   1~2

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  • [ 3699-66-9 ]
  • [ 487-66-1 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With sodium hydride In tetrahydrofuran for 0.5 h;
Stage #2: With water; potassium hydroxide In ethanol for 1 h; Reflux
Example 4
Masking Agents
A. Synthesis of 2-propionic-3-methylmaleic anhydride masking agent precursor (carboxydimethylmaleic anhydride or CDM)
2-propionic-3-methylmaleic anhydride
To a suspension of sodium hydride (0.58 g, 25 mmol) in 50 mL anhydrous tetrahydrofuran was added triethyl-2-phosphonopropionate (7.1 g, 30 mmol). After evolution of hydrogen gas had stopped, dimethyl-2-oxoglutarate (15 g, 20 mmol) in 10 mL anhydrous tetrahydrofuran was added and stirred for 30 min. 10 mL water was then added, and the tetrahydrofuran was removed by rotary evaporation. The resulting solid and water mixture was extracted with 3×50 mL ethyl ether. The ether extractions were combined, dried with magnesium sulfate, and concentrated to a light yellow oil. The oil was purified by silica gel chromatography elution with 2:1 ether:hexane to yield 4 g (82percent yield) of pure triester. The 2-propionic-3-methylmaleic anhydride was then formed by dissolving of this triester into 50 mL of a 50150 mixture of water and ethanol containing 4.5 g (5 equivalents) of potassium hydroxide. This solution was heated to reflux for 1 h. The ethanol was then removed by rotary evaporation and the solution was acidified to pH 2 with hydrochloric acid. This aqueous solution was then extracted with 200 mL ethyl acetate, isolated, dried with magnesium sulfate, and concentrated to a white solid. This solid was then recrystallized from dichloromethane and hexane to yield 2 g (80percent yield) of 2-propionic-3-methylmaleic anhydride.
Reference: [1] Patent: US9249179, 2016, B2, . Location in patent: Page/Page column 35; 36
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  • [ 153203-80-6 ]
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  • [ 1110767-89-9 ]
Reference: [1] Patent: EP2184279, 2010, A1, . Location in patent: Page/Page column 25
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