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[ CAS No. 127-08-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127-08-2
Chemical Structure| 127-08-2
Structure of 127-08-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127-08-2 ]

CAS No. :127-08-2 MDL No. :MFCD00012458
Formula : C2H3KO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SCVFZCLFOSHCOH-UHFFFAOYSA-M
M.W : 98.14 Pubchem ID :517044
Synonyms :
Diuretic salt;Potassium ethanoate

Calculated chemistry of [ 127-08-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 11.56
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
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) : -3.45
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : -1.24
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : -0.48
Consensus Log Po/w : -1.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.32
Solubility : 47.4 mg/ml ; 0.483 mol/l
Class : Very soluble
Log S (Ali) : -0.18
Solubility : 65.4 mg/ml ; 0.667 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.53
Solubility : 336.0 mg/ml ; 3.42 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 127-08-2 ]

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 [ 127-08-2 ]

* 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.

  • Upstream synthesis route of [ 127-08-2 ]
  • Downstream synthetic route of [ 127-08-2 ]

[ 127-08-2 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 127-08-2 ]
  • [ 1003-04-9 ]
  • [ 954-67-6 ]
Reference: [1] Gazzetta Chimica Italiana, 1980, vol. 110, # 4, p. 211 - 214
  • 2
  • [ 127-08-2 ]
  • [ 108-24-7 ]
  • [ 548-83-4 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 368
  • 3
  • [ 333-20-0 ]
  • [ 127-08-2 ]
  • [ 54079-68-4 ]
  • [ 64-19-7 ]
  • [ 1681-37-4 ]
Reference: [1] Pharmaceutical Bulletin, 1954, vol. 2, p. 34,36
  • 4
  • [ 127-08-2 ]
  • [ 64-19-7 ]
  • [ 109-70-6 ]
  • [ 628-66-0 ]
  • [ 628-09-1 ]
  • [ 592-33-6 ]
  • [ 627-30-5 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 56
  • 5
  • [ 14314-69-3 ]
  • [ 108-24-7 ]
  • [ 127-08-2 ]
  • [ 4232-27-3 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 12, p. 2235 - 2241
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1994, # 12, p. 2395 - 2400
  • 6
  • [ 64-17-5 ]
  • [ 631-22-1 ]
  • [ 127-08-2 ]
  • [ 609-09-6 ]
Reference: [1] Chemische Berichte, 1891, vol. 24, p. 3002
  • 7
  • [ 5838-00-6 ]
  • [ 127-08-2 ]
  • [ 1186-73-8 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1977, vol. 26, p. 1023 - 1027[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1977, vol. 26, p. 1117 - 1121
  • 8
  • [ 127-08-2 ]
  • [ 109-64-8 ]
  • [ 592-33-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 215 - 219
  • 9
  • [ 127-08-2 ]
  • [ 64-19-7 ]
  • [ 109-70-6 ]
  • [ 628-66-0 ]
  • [ 628-09-1 ]
  • [ 592-33-6 ]
  • [ 627-30-5 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 56
  • 10
  • [ 3453-64-3 ]
  • [ 127-08-2 ]
  • [ 27326-43-8 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1959, vol. 49, p. 1994,2004
  • 11
  • [ 127-08-2 ]
  • [ 197142-05-5 ]
  • [ 830-79-5 ]
  • [ 61040-78-6 ]
  • [ 882-33-7 ]
  • [ 149286-58-8 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 36, p. 12287 - 12298
  • 12
  • [ 64-17-5 ]
  • [ 897-01-8 ]
  • [ 127-08-2 ]
  • [ 853-23-6 ]
Reference: [1] Patent: DE709371, 1934, ,
  • 13
  • [ 897-01-8 ]
  • [ 127-08-2 ]
  • [ 64-19-7 ]
  • [ 853-23-6 ]
Reference: [1] Patent: DE709371, 1934, ,
  • 14
  • [ 53883-86-6 ]
  • [ 127-08-2 ]
  • [ 86357-13-3 ]
Reference: [1] Synthesis, 1999, # 4, p. 625 - 628
  • 15
  • [ 127-08-2 ]
  • [ 537-00-8 ]
Reference: [1] Kinetics and Catalysis, 1983, vol. 24, p. 624 - 628[2] Kinetika i Kataliz, 1983, vol. 24, p. 736 - 740
  • 16
  • [ 40557-20-8 ]
  • [ 127-08-2 ]
  • [ 42491-95-2 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 17, p. 2587 - 2594
  • 17
  • [ 127-08-2 ]
  • [ 65039-08-9 ]
  • [ 143314-17-4 ]
YieldReaction ConditionsOperation in experiment
10 g at 20℃; for 36 h; First, 1-ethyl-3-methyl-imidazole acetate ion was preparedliquid,In a 250 ml round bottom three-necked flask, 0.1 mol of 1-ethyl-3-methylimidazolium bromide was added(19.lg) and 2.5mol of potassium acetate (245.3g)160 ml of isopropanol was added to dissolve it,Stir at room temperature for 36 h. filter,Removal of insoluble material,The filtrate was steamed at 70 ° C for 8 h,To give a pale yellow oil,Dissolved in 80 ml of methylene chloride,And adding activated carbon powder at room temperature for 17h,Filtered, washed with carbon tetrachloride 3 times,The combined filtrates were evaporated in vacuo to remove the solvent,Yellow oil was obtained,The product was dried in vacuo at 70 ° C to give the desired product. 1-ethyl-3-methyl-imidazole acetate ion liquidLg,And 10 g of D-glucosamine hydrochloride having a molecular weight of 215. 5 was added,Adding equimolar amounts of boric acid with D-glucosamine hydrochloride,After mixing in 50 ml of dimethylsulfoxide, the reaction was carried out at 25 ° C for 48 hours. After completion of the reaction,At room temperature,20 ml of the reaction product solution,20 ml of acetonitrile were added,Extraction three times,Remove insoluble impurities,Concentrated by rotary evaporation,And allowed to stand for 10 hours to obtain deoxyfructose,Extraction agent recovery,Recovery and Reuse of Imidazole Ionic Liquids. The conversion rate of the reaction raw material D-glucosamine hydrochloride was 100percentCrystallization gave the product a purity of 97percent,The molar yield of deoxyfructose 60percent
Reference: [1] Patent: CN105348205, 2016, A, . Location in patent: Paragraph 0032; 0033
[2] Patent: CN105294579, 2016, A, . Location in patent: Paragraph 0032
  • 18
  • [ 127-08-2 ]
  • [ 108441-34-5 ]
  • [ 93793-83-0 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 1, p. 15 - 20
  • 19
  • [ 127-08-2 ]
  • [ 154026-94-5 ]
  • [ 154026-95-6 ]
YieldReaction ConditionsOperation in experiment
76%
Stage #1: With tetrabutyl phosphonium bromide In toluene at 105℃; for 22 h;
Stage #2: With pyrographite In n-heptane; toluene at 20℃;
A mixture of 35.0 g of t-butyl (4R-cis)- (6-chloromethyl)-2, 2-dimethyl- 1, [3-DIOXANE-4-YL-ACETATE,] 14.8 g of tetrabutyl phosphonium bromide, 16.0 g of potassium acetate and 5.9 g of toluene were heated to [105 °C] under reduced pressure. After 22 hours at this temperature the reaction mixture was cooled to ambient temperature after which 400 g of heptane and 350 g of water were added. The organic phase was washed with 150 g of water and subsequently treated with 3.0 g of activated carbon. After filtration of the carbon, the solution was concentrated and subsequently cooled to-10 °C after which crystallised product was isolated by means of filtration. Yield 24.9 g (76percent) of a white crystalline material
Reference: [1] Patent: WO2003/106447, 2003, A1, . Location in patent: Page 5
[2] Patent: WO2012/17242, 2012, A1, . Location in patent: Page/Page column 16-17
[3] Patent: WO2012/17242, 2012, A1, . Location in patent: Page/Page column 13
  • 20
  • [ 127-08-2 ]
  • [ 143314-17-4 ]
  • [ 154026-94-5 ]
  • [ 154026-95-6 ]
Reference: [1] Patent: WO2012/17242, 2012, A1, . Location in patent: Page/Page column 14
  • 21
  • [ 127-08-2 ]
  • [ 254454-54-1 ]
  • [ 1215205-53-0 ]
Reference: [1] Arkivoc, 2018, vol. 2018, # 4, p. 195 - 214
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