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[ CAS No. 621-63-6 ] {[proInfo.proName]}

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Chemical Structure| 621-63-6
Chemical Structure| 621-63-6
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Product Details of [ 621-63-6 ]

CAS No. :621-63-6 MDL No. :MFCD00051486
Formula : C6H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IKKUKDZKIIIKJK-UHFFFAOYSA-N
M.W : 134.17 Pubchem ID :12129
Synonyms :

Calculated chemistry of [ 621-63-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.29
TPSA : 38.69 Ų

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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 49.8 mg/ml ; 0.371 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 41.6 mg/ml ; 0.31 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 21.8 mg/ml ; 0.162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 621-63-6 ]

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 [ 621-63-6 ]

* 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 [ 621-63-6 ]
  • Downstream synthetic route of [ 621-63-6 ]

[ 621-63-6 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 6065-82-3 ]
  • [ 621-63-6 ]
YieldReaction ConditionsOperation in experiment
88.7% With sodium tetrahydroborate In dimethoxyethane, 1,2; ethanol at 50℃; for 7 h; Heating / reflux 302,6 g (8 mol) of sodium borohydride was added to 2 1 of 1,2-dimethoxyethane (monoglyme) with stirring, after which 704,8 g (4 mol) ethyl diethoxyacetate dissolved in 4 1 of ethanol was added dropwise within 4 hours so that the temperature was kept below 50 °C. The mixture was then heated to reflux for 3 hours. Then 2 1 of ethanol was distilled off, and 4 1 of water was added dropwise while the remaining ethanol and then the 1,2-dimethoxyethane was removed by distillation. During the water addition an abundant precipitate was formed which dissolved towards the end of the addition. The mixture was cooled on an icebath and 600 g of potassium carbonate was dissolved therein while stirring. The mixture was extracted with 2 1 of diethyl ether and dried with MgSO4. The diethyl ether was evaporated off and the crude product was distilled in vacuo at 75-76 °C (15 mm Hg). Yield = 475.8 g = 88.7 percent [] Elemental analysis: CalculatedC 53.7percentH 10.5percentFoundC 53.11percentH 10.57percentIR: 3441 cm-1; 2976 cm-1; 2931 cm-1 ; 2883 cm-1; 1445 cm-1 1374 cm-1; 1345 cm-1; 1235 cm-1; 1134 cm-1; 1073 cm-1 (Between KBr plates)
Reference: [1] Patent: EP1030841, 2004, B1, . Location in patent: Page 11
  • 2
  • [ 60468-85-1 ]
  • [ 621-63-6 ]
Reference: [1] Synthetic Communications, 1987, vol. 17, # 15, p. 1807 - 1814
  • 3
  • [ 67-56-1 ]
  • [ 530-26-7 ]
  • [ 27871-49-4 ]
  • [ 1663-35-0 ]
  • [ 5837-73-0 ]
  • [ 1186-47-6 ]
  • [ 56-82-6 ]
  • [ 621-63-6 ]
YieldReaction ConditionsOperation in experiment
72% at 160℃; for 16 h; Flow reactor The stainless steel pressure vessel (40 cc, Swagelok) is filled in with the methanol (15.0 g: Sigma-Aldrich, 003e99.8percent) solution of the metal salt (metal ion supply source), and sucroses (0.450 g: Fluka, 003e99.0percent) and catalyst (0.150 g). The reactor is closed and it heats up under the mixing (700 rpm) with 160. In 160 reaction, it makes maintained for 16 hours and the container reaction rapidly is cooled in the cold water after this period as the dipping. Sample from the reaction container was filtered and it analyzed with the HPLC (the Agilent 1200, the Biorad Aminex HPX-87H column, 65, 0.05 M H2SO4, 0.6 ml min-1) and it was the art exhibition ring hexose and dihydroxy acetone (DHA), the methyllactate (ML) using the fixed quantity: and GC (the Agilent 7890 in which the Phenomenex Solgelwax column is comprehended) the glyceraldehyde (GLA), and methyl vinyl glycol rate (MVG, and the methyl 2- hydroxy -3- butenoate) and glycol aldehyde dimethylacetal (GADMA) the fixed quantity.
Reference: [1] Patent: KR2016/45675, 2016, A, . Location in patent: Paragraph 0054; 0055; 0056; 0057; 0058
  • 4
  • [ 2032-35-1 ]
  • [ 621-63-6 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 531
[2] Annales de Chimie (Cachan, France), 1949, vol. <12>4, p. 828
[3] Chemische Berichte, 1872, vol. 5, p. 150
[4] Journal of the American Chemical Society, 1927, vol. 49, p. 2518
[5] Journal of the American Chemical Society, 1936, vol. 58, p. 531
[6] Journal of the American Chemical Society, 1955, vol. 77, p. 6391
  • 5
  • [ 621-62-5 ]
  • [ 621-63-6 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 531
[2] Annales de Chimie (Cachan, France), 1949, vol. <12>4, p. 828
[3] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1903, vol. 38, p. 144
[4] Bulletin de la Societe Chimique de France, 1958, p. 610,615
[5] Journal of Organic Chemistry, 1977, vol. 42, p. 2900 - 2902
  • 6
  • [ 103410-71-5 ]
  • [ 621-63-6 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 35, p. 4149 - 4152
  • 7
  • [ 5344-23-0 ]
  • [ 621-63-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1988, # 1, p. 95 - 100
  • 8
  • [ 105-57-7 ]
  • [ 621-63-6 ]
Reference: [1] Chemische Berichte, 1872, vol. 5, p. 150
[2] Journal of the American Chemical Society, 1927, vol. 49, p. 2518
  • 9
  • [ 51806-20-3 ]
  • [ 621-63-6 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 531
[2] Annales de Chimie (Cachan, France), 1949, vol. <12>4, p. 828
  • 10
  • [ 42783-78-8 ]
  • [ 621-63-6 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 6391
  • 11
  • [ 3975-14-2 ]
  • [ 621-63-6 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 35, p. 4149 - 4152
  • 12
  • [ 5344-23-0 ]
  • [ 20461-86-3 ]
  • [ 621-63-6 ]
Reference: [1] Helvetica Chimica Acta, 1935, vol. 18, p. 516
  • 13
  • [ 10487-05-5 ]
  • [ 621-63-6 ]
Reference: [1] Archives of Biochemistry, 1958, vol. 78, p. 328,331
[2] Helvetica Chimica Acta, 1935, vol. 18, p. 516
[3] Helvetica Chimica Acta, 1935, vol. 18, p. 516
  • 14
  • [ 64-17-5 ]
  • [ 2032-35-1 ]
  • [ 621-63-6 ]
Reference: [1] Chemische Berichte, 1872, vol. 5, p. 150
  • 15
  • [ 3054-95-3 ]
  • [ 621-63-6 ]
Reference: [1] Helvetica Chimica Acta, 1935, vol. 18, p. 516
[2] Helvetica Chimica Acta, 1935, vol. 18, p. 516
  • 16
  • [ 64-17-5 ]
  • [ 64904-47-8 ]
  • [ 621-63-6 ]
Reference: [1] Carbohydrate Research, 1983, vol. 114, p. 287 - 296
  • 17
  • [ 24442-57-7 ]
  • [ 141-52-6 ]
  • [ 621-63-6 ]
Reference: [1] Sov. Prog. Chem. (Engl. Transl.), 1976, vol. 42, # 1, p. 57 - 61[2] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1976, vol. 42, # 1, p. 60 - 64
  • 18
  • [ 66090-23-1 ]
  • [ 7647-01-0 ]
  • [ 621-63-6 ]
Reference: [1] Chemische Berichte, 1921, vol. 54, p. 2153[2] Chemische Berichte, 1929, vol. 62, p. 2298
  • 19
  • [ 621-63-6 ]
  • [ 7148-78-9 ]
Reference: [1] Synthetic Communications, 1987, vol. 17, # 15, p. 1807 - 1814
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