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[ CAS No. 1679-47-6 ] {[proInfo.proName]}

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Chemical Structure| 1679-47-6
Chemical Structure| 1679-47-6
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Product Details of [ 1679-47-6 ]

CAS No. :1679-47-6 MDL No. :MFCD00005396
Formula : C5H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QGLBZNZGBLRJGS-UHFFFAOYSA-N
M.W : 100.12 Pubchem ID :98323
Synonyms :

Calculated chemistry of [ 1679-47-6 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.32
TPSA : 26.3 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.93
Solubility : 11.7 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 13.1 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.7
Solubility : 20.2 mg/ml ; 0.201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 1679-47-6 ]

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 [ 1679-47-6 ]

* 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 [ 1679-47-6 ]
  • Downstream synthetic route of [ 1679-47-6 ]

[ 1679-47-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 74-89-5 ]
  • [ 1679-47-6 ]
  • [ 19597-07-0 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1958, vol. 23, p. 1981,1983
[2] Journal of the American Chemical Society, 1941, vol. 63, p. 228,233
  • 2
  • [ 488-93-7 ]
  • [ 89364-31-8 ]
  • [ 1679-47-6 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 3905,3907
  • 3
  • [ 73372-15-3 ]
  • [ 13865-20-8 ]
  • [ 13865-21-9 ]
  • [ 1679-47-6 ]
YieldReaction ConditionsOperation in experiment
55%
Stage #1: at 130℃;
Stage #2: With hydroxylamine hydrochloride In water at 40 - 130℃; for 12 h;
Next, an internal volume of 100 ml equipped with a thermometer, cooling tube and receiver Was charged with 30 ml of the above reaction solution. Next, 1000 ppm of sodium hydroxide was added to the mass of the reaction solution, The reaction pressure was adjusted to 13 kPa and the reaction temperature to 130 ° C., The reaction was carried out while distilling off the methanol formed. 1.5 hours after the start of the reaction, the reaction solution in the flask was subjected to gas chromatography As a result of analyzing by analysis, the conversion of methyl 4-hydroxy-2-methylbutyrate was 95.6percent, and the selectivity to α-methyl-γ-butyrolactone was 98percent. At this time, methyl 3-formyl-2-methylpropionate and Methyl 2-formyl-2-methylpropionate The combined concentration was 1.6 wtpercent (0.04 mmol). (Example 1) 20 ml of the reaction solution obtained in the cyclization step (C) of Production Example 1 was charged in a 100 ml three-necked flask equipped with a thermometer, a cooling tube and a receiver, and 9 mg of hydroxylamine hydrochloride dissolved in 5 ml of distilled water ( 0.16 mmol), and the mixture was stirred at 40 ° C. for 12 hours. Distillation was performed on the obtained reaction liquid using a 10-stage distillation column at a heat medium temperature of 130 ° C., a reflux ratio of 30, and a reduced pressure degree of 1.3 kPa. as a result, Α-methyl-γ-butyrolactone having a purity of not less than 99.9percent It can be obtained with a distillation yield of 55percent Methyl 3-formyl-2-methylpropionate and 2- The combined content of methyl formyl-2-methylpropionate is It was 10 ppm or less, which was below the detection limit
Reference: [1] Patent: JP2015/124190, 2015, A, . Location in patent: Paragraph 0043 -0044
  • 4
  • [ 79710-86-4 ]
  • [ 13423-15-9 ]
  • [ 64190-48-3 ]
  • [ 124391-75-9 ]
  • [ 1679-47-6 ]
Reference: [1] Patent: EP1431296, 2004, A1, . Location in patent: Page 5
  • 5
  • [ 79710-86-4 ]
  • [ 67-63-0 ]
  • [ 13423-15-9 ]
  • [ 64190-48-3 ]
  • [ 124391-75-9 ]
  • [ 1679-47-6 ]
YieldReaction ConditionsOperation in experiment
6.9 - 21.5 %Chromat. at 300 - 348℃; for 3 h; A mixture of isopropanol (38.73percent), water (36.74percent), and FTHF (23.81percent) was fed into a one inch tubular reactor filled with Cu/ZrO2 catalyst (130ml catalytic bed) at 37.3-39.4 ml/hr rate at 300-344°C and 800 psi hydrogen pressure. The product was collected every 3 hrs and analyzed by GC. The yield and production rates at full conversion are shown in the Table 3. EXAMPLE 6Reduction of FTHF with Hydrogen, Continuous Run, Repetition of Example 5 Copper / Zirconia Catalyst and secondary alcohol A mixture of isopropanol (21.91percent), water (44.81percent), FTHF (30.86percent) was fed into a one inch tubular reactor filled with Cu/ZrO2 catalyst (130ml catalytic bed) at 37.7-38.8 ml/hr rate at 310-348°C and 800 psi hydrogen pressure. The product was collected every 3hrs and analyzed by GC. The selectivity and production rates are shown in the Table 4. EXAMPLE 7Reduction of FTHF with Hydrogen, Continuous Run, Repetition of Example 5 Copper / Zirconia Catalyst and secondary alcohol A mixture of isopropanol (10.91percent), water (50.88percent), FTHF (35.2percent) was fed into a one inch tubular reactor filled with Cu/ZrO2 catalyst (130ml catalytic bed) at 39.4 ml/hr rate at 310-320°C and 800 psi hydrogen pressure. The product was collected after 3hrs run and analyzed by GC. The selectivity and production rates are shown in the Table 5.
Reference: [1] Patent: EP1431296, 2004, A1, . Location in patent: Page 9-14
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