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[ CAS No. 3095-95-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3095-95-2
Chemical Structure| 3095-95-2
Structure of 3095-95-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3095-95-2 ]

CAS No. :3095-95-2 MDL No. :MFCD00192032
Formula : C6H13O5P Boiling Point : -
Linear Structure Formula :(CH3CH2O)2P(O)CH2COOH InChI Key :DVQMPWOLBFKUMM-UHFFFAOYSA-N
M.W : 196.14 Pubchem ID :36704
Synonyms :
Chemical Name :2-(Diethoxyphosphoryl)acetic acid

Calculated chemistry of [ 3095-95-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.56
TPSA : 82.64 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : -0.2
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.38
Consensus Log Po/w : 0.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.53
Solubility : 57.3 mg/ml ; 0.292 mol/l
Class : Very soluble
Log S (Ali) : -1.08
Solubility : 16.3 mg/ml ; 0.0833 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.75
Solubility : 35.2 mg/ml ; 0.179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.83

Safety of [ 3095-95-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3095-95-2 ]

* 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 [ 3095-95-2 ]

[ 3095-95-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 3095-95-2 ]
  • [ 1791-13-5 ]
  • [ 189264-23-1 ]
  • 2
  • [ 3095-95-2 ]
  • [ 78775-11-8 ]
  • 3-(4-bromo-3-methylphenyl)acrylic acid [ No CAS ]
  • 3
  • [ 3095-95-2 ]
  • [ 71574-33-9 ]
  • 2-[(N-diethylphosphonoacetyl)amino]-4,5-dimethylthiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 24h; Step M. A solution of <strong>[71574-33-9]2-amino-4,5-dimethylthiazole hydrochloride</strong> (2 mmole) and diethyl phosphonoacetica acid (1 mmole) in DMF (5 ML) was treated with EDCI (1.5 mmole), HOBt (1.5 mmole) and triethylamine (2 mmole) at room temperature for 24 h.. The reaction was subjected to evaporation, extraction and chromatography to give 2-[(N-diethylphosphonoacetyl)amino]-4,5-dimethylthiazole as a yellow solid, which was subjected to Step D of Example 18 followed by Step C of Example 3 to give 4,5-dimethyl-2-[(N-phosphonoacetyl)amino]thiazole (18.7) as a light brown solid. Mp>250 C. Anal. Calcd. for C7H11N2O4PS: C: 33.60; H: 4.43; N: 11.20. Found: C: 33.62; H: 4.29; N: 10.99.
  • 4
  • [ 3095-95-2 ]
  • [ 37785-48-1 ]
  • 3,4,5-trimethoxyphenethyl 2-(diethoxyphosphoryl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; ethyl acetate; toluene; at 20℃; for 4h;Inert atmosphere; General procedure: To a stirred solution of alcohol 9 (8.00mmol) in toluene (40mL) under argon were added sequentially diethyl phosphonoacetic acid (1.35mL, 8.40mmol), DIPEA (3.62mL, 20.8mmol) and propyl phosphonic anhydride (6.62g, 10.4mmol, 50% w/w solution in ethyl acetate/THF). The solution was stirred at rt for 4h after which time it was diluted with water (50mL) and extracted with ethyl acetate (3×100mL) followed by sequential washing of the combined organic extracts with 10% aqHCl (50mL), satd aqNaHCO3 (50mL) and brine (50mL). The organic extracts were dried over MgSO4 and concentrated in vacuo, affording the alpha-(diethoxyphosphoryl)acetate product 10, which was used without further purification.
  • 5
  • [ 3095-95-2 ]
  • [ 3929-47-3 ]
  • 3-(3,4-dimethoxyphenyl)propyl 2-(diethoxyphosphoryl)acetate [ No CAS ]
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