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[ CAS No. 27784-76-5 ] {[proInfo.proName]}

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Chemical Structure| 27784-76-5
Chemical Structure| 27784-76-5
Structure of 27784-76-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 27784-76-5 ]

CAS No. :27784-76-5 MDL No. :MFCD00075414
Formula : C10H21O5P Boiling Point : -
Linear Structure Formula :(C2H5O)2P(O)CH2C(O)OC(CH3)3 InChI Key :NFEGNISFSSLEGU-UHFFFAOYSA-N
M.W : 252.24 Pubchem ID :2773685
Synonyms :
Chemical Name :tert-Butyl 2-(diethoxyphosphoryl)acetate

Calculated chemistry of [ 27784-76-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.34
TPSA : 71.64 ?2

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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 6.71 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.56 mg/ml ; 0.0062 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.35 mg/ml ; 0.00535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.84

Safety of [ 27784-76-5 ]

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

Application In Synthesis of [ 27784-76-5 ]

* 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.

  • Downstream synthetic route of [ 27784-76-5 ]

[ 27784-76-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 62254-74-4 ]
  • [ 27784-76-5 ]
  • (E)-tert-butyl 3-(5-methylisoxazol-3-yl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% 159a) (E)-tert-Butyl 3-(5-methylisoxazol-3-yl)acrylate To a solution of tert-butyl 2-(diethoxyphosphoryl)acetate (9.74 g, 38.6 mmol) in tetrahydrofuran (THF) (120 mL), sodium hydride (1 .685 g, 42.1 mmol) was added. The reaction mixture was stirred at 0 C under N2 for 10 mins. Then a solution of 5- methylisoxazole-3-carbaldehyde (3.9g, 35.1 mmol) in THF (500 mL) was added by dropwise and the reaction was stirred at 0 C for 15 mins. Then water was added and extracted with ethyl acetate (3x). The combined organic layer was washed with water (2x), brine (2x), dried over Na2S04 and concentrated. The crude product was purified on silica gel chromatography (hexane:ethyl acetate = 1 :5) to obtain the title compound (E)- tert-butyl 3-(5-methylisoxazol-3-yl)acrylate (6g, 28.1 mmol, 80 % yield) as an oil. LC-MS m/z 209.9 (M+H)+, 1 .73 min (ret. time).
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