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[ CAS No. 16777-87-0 ] {[proInfo.proName]}

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Chemical Structure| 16777-87-0
Chemical Structure| 16777-87-0
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Product Details of [ 16777-87-0 ]

CAS No. :16777-87-0 MDL No. :MFCD00074850
Formula : C7H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ASERXEZXVIJBRO-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :140135
Synonyms :

Calculated chemistry of [ 16777-87-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.09
TPSA : 38.69 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 31.1 mg/ml ; 0.21 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 19.4 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 9.18 mg/ml ; 0.0619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 16777-87-0 ]

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 [ 16777-87-0 ]

* 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 [ 16777-87-0 ]
  • Downstream synthetic route of [ 16777-87-0 ]

[ 16777-87-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 10601-80-6 ]
  • [ 16777-87-0 ]
YieldReaction ConditionsOperation in experiment
92%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 10 - 20℃; for 1 h;
Stage #2: With water In tetrahydrofuran for 2 h;
In the following, tetrahydrofuran (THF) to be used was dehydrated on molecular sieves of 4 angstrom overnight. Inside of a 5 L four-neck flask was substituted with nitrogen gas and 2.2 kg of THF was placed therein, followed by cooling to 10° C. or lower. Then, 50 g of lithium aluminum hydride was placed therein and 250 g of ethyl 3,3-diethoxypropionate was added dropwise so that inner temperature did not exceed 10° C. After completion of the dropwise addition, temperature was elevated to 20° C. and reaction was carried out for 1 hour. After the reaction, 420 g of distilled water was added and the whole was stirred for 2 hours, then filtration was performed through No. 2 filtration paper, and subsequently a cake was washed with 1.1 kg of THF. The filtrate was concentrated at 40° C. to obtain 213 g of crude 3,3-diethoxy-1-propanol (hereinafter 33DEP).Then, 200 g of crude 33DEP was placed in a 5 L four-neck flask and 1 kg of hexane was added thereto, followed by stirring for 1 hour (step (A)). After 1 kg of a 0.1M phosphate buffer (pH 7.5) was added and the whole was stirred for 20 minutes, it was transferred to a 5 L separatory funnel and allowed to stand until it was separated into layers. After an aqueous layer was taken out, a hexane layer was returned to the 5 L four-neck flask and 1 kg of the 0.1M phosphate buffer (pH 7.5) was again added. After stirring for 20 minutes, the whole was again transferred to the 5 L separatory funnel and allowed to stand until it was separated into layers and then an aqueous layer was recovered. The aqueous layer was recovered into the 5 L four-neck flask (step (B)). Then, 2 kg of chloroform was added thereto and, after stirring for 30 minutes, the whole was transferred to the 5 L separatory funnel and allowed to stand for 15 minutes to separate it into layers. A chloroform layer was recovered and an aqueous layer was returned to the 5 L four-neck flask and the same operations were performed with 2 kg of chloroform to recover a chloroform layer (step (C)). Then, the recovered chloroform layer was concentrated at 40° C. using an evaporator and, after evaporation ceased, the solvent was evaporated by bubbling with a minute amount of nitrogen. Thereafter, the product was stirred with 20 g of molecular sieves of 4 angstrom for 5 hours and then filtration was performed to obtain 188 g of 33DEP.Then, 150 g of 33DEP obtained by the above operations was placed in a 300 ml four-neck flask and distillation was started under reduced pressure. A first fraction begun to be distilled at a degree of vacuum of 0.4 kPa, a bath temperature of 38° C., an inner temperature of 36° C., and a column top temperature of 33° C. After the distillation ceased, the bath temperature was gradually elevated and a main fraction begun to be distilled at a degree of vacuum of 0.2 kPa, a bath temperature of 58° C., an inner temperature of 55° C., and a column top temperature of 54° C. Thereafter, distillation was performed so that the column top temperature did not exceed 60° C. to obtain 138 g of the main fraction (step (D)). GC analysis was performed for the obtained main fraction. Results are shown in Table 1.
Reference: [1] Patent: US2012/277477, 2012, A1, . Location in patent: Page/Page column 5
[2] Acta Chemica Scandinavica (1947-1973), 1973, vol. 27, p. 239 - 250
[3] Patent: US4634773, 1987, A,
  • 2
  • [ 78314-63-3 ]
  • [ 16777-87-0 ]
Reference: [1] Tetrahedron Asymmetry, 1994, vol. 5, # 1, p. 101 - 110
[2] Journal of the Chemical Society, Chemical Communications, 1991, # 20, p. 1421 - 1422
  • 3
  • [ 2134-29-4 ]
  • [ 122-51-0 ]
  • [ 16777-87-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1975, vol. 18, p. 376 - 383
  • 4
  • [ 35573-93-4 ]
  • [ 16777-87-0 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 2763
[2] Journal of the Chemical Society, 1941, p. 406
  • 5
  • [ 3054-95-3 ]
  • [ 16777-87-0 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 10, p. 1895 - 1910
[2] Journal of Organic Chemistry, 1981, vol. 46, # 20, p. 3978 - 3988
[3] Journal of Organic Chemistry, 1981, vol. 46, # 20, p. 3978 - 3988
  • 6
  • [ 3054-95-3 ]
  • [ 16777-87-0 ]
  • [ 1569-02-4 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 20, p. 3978 - 3988
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