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Product Details of [ 2043-61-0 ]

CAS No. :2043-61-0 MDL No. :MFCD00001457
Formula : C7H12O Boiling Point : -
Linear Structure Formula :- InChI Key :KVFDZFBHBWTVID-UHFFFAOYSA-N
M.W : 112.17 Pubchem ID :16275
Synonyms :

Calculated chemistry of [ 2043-61-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.85
TPSA : 17.07 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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 2.76 mg/ml ; 0.0246 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 1.83 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 7.0 mg/ml ; 0.0624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 2043-61-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H226-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2043-61-0 ]

* 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 [ 2043-61-0 ]
  • Downstream synthetic route of [ 2043-61-0 ]

[ 2043-61-0 ] Synthesis Path-Upstream   1~24

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  • [ 18107-18-1 ]
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Reference: [1] Synthesis, 1994, # SPEC. ISS., p. 1283 - 1290
  • 2
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  • [ 5664-21-1 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 16, p. 2379 - 2384
  • 3
  • [ 14704-14-4 ]
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  • [ 5664-21-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1979, p. 822 - 823
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Reference: [1] Synthesis, 1994, # SPEC. ISS., p. 1283 - 1290
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  • [ 3483-39-4 ]
  • [ 103-78-6 ]
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Reference: [1] Synthesis, 1994, # SPEC. ISS., p. 1283 - 1290
  • 6
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  • [ 2550-36-9 ]
Reference: [1] Patent: US2016/319312, 2016, A1,
  • 7
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  • [ 2719-27-9 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[2] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 8
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  • [ 5469-33-0 ]
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Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2084 - 2090
  • 9
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  • [ 56453-86-2 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 17, p. 13112 - 13124
[2] Angewandte Chemie - International Edition, 2008, vol. 47, # 21, p. 3946 - 3949
[3] Journal of the Chemical Society, 1937, p. 1140,1145
[4] Chemistry - A European Journal, 2010, vol. 16, # 11, p. 3423 - 3433
[5] Chemistry - A European Journal, 2013, vol. 19, # 12, p. 3833 - 3837
  • 10
  • [ 631-64-1 ]
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Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 4, p. 1728 - 1731
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Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 26, p. 8064 - 8065
  • 12
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  • [ 56453-86-2 ]
Reference: [1] Zhurnal Obshchei Khimii, 1934, vol. 4, p. 866,867[2] Chem. Zentralbl., 1935, vol. 106, # II, p. 3766
  • 13
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  • [ 5664-29-9 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 16, p. 2459 - 2462
  • 14
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  • [ 5664-29-9 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 1726[2] Chem. Zentralbl., 1907, vol. 78, # I, p. 38
  • 15
  • [ 3027-05-2 ]
  • [ 3060-50-2 ]
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  • [ 119-61-9 ]
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  • [ 58717-02-5 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 41, p. 4612 - 4615
  • 16
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  • [ 3060-50-2 ]
  • [ 2043-61-0 ]
  • [ 119-61-9 ]
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Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 41, p. 4612 - 4615
  • 17
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  • [ 58717-02-5 ]
Reference: [1] Patent: US2016/319312, 2016, A1,
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  • [ 201230-82-2 ]
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YieldReaction ConditionsOperation in experiment
96% With sulfuric acid; benzyltriethylammonium bromide In 1,4-dioxane at 120℃; for 15 h; That is, the palladium-supported crosslinked polymer (12.2 mg, 0.01 mmol), acetamide (59.1 mg, 1.0 mmol), BnEt3NBr (95.3 mg, 0.35 mmol) and cyclohexane carboxaldehyde (168 mg, 1.5 mmol) were mixed in a 0.05M sulfuric acid-dioxane solution (2 mL, 0.10 mmol). A reaction vessel was put in an autoclave, followed by stirring under a carbon monoxide atmosphere of 60 atm at 120°C for 15 hr. A reaction mixture was cooled to room temperature, followed by exhausting carbon monoxide and adding methanol (50 mL). After filtering to remove the catalyst, 2,6-xylenol that is an internal standard material was added to a filtrate, followed by analyzing by means of the HPLC to determine a yield (yield: 96percent). The leakage of palladium (Pd) from the catalyst was not at all observed in the fluorescent X-ray analysis (XRF). Furthermore, the reaction can isolate a targeted N-acyl-α-amino acid. That is, after the filtrate of the reaction was concentrated under reduced pressure, a residue was diluted with a saturated sodium hydrogen carbonate aqueous solution, followed by washing with chloroform and ethyl acetate. In the next place, after phosphoric acid was added to an aqueous phase to adjust the pH to 2, followed by extracting with ethyl acetate, organic phases were gathered, further followed by drying with anhydrous sodium sulfate. After the filtration, the solution was concentrated under reduced pressure and thereby a targeted N-acyl-α-amino acid was obtained (isolation yield: 100percent). On the other hand, a yield, when Et4NBr (35 mol percent) was used as a quaternary ammonium salt, was 72 percent and that when Bu4NBr (35 mol percent) was used was 98 percent. When acetonitrile was used as the solvent, though a very slight amount of palladium eluted off, the yield was quantitative. Similarly, various kinds of aldehyde compounds and amide compounds were reacted, and thereby N-acyl-α-amino acid could be synthesized with results below. [Show Image] [Table 1] entryR1 R2 yield (percent)b 1c-Hex Mequant (96)c,d 2c-Hex(CH2)4Me75c 3c-Hex Ph20c 4c-Hex NHMe20c,e 5PhCH2CH2 Me49c,f 6i-Pr Me 67 7t-Bu Me 55 8 Ph Me 78 9p-CF3C6H4 Me46g 10p-MeOC6H4 Me 38 11α-Naph Me58g 12β-Naph Me44h a Unless otherwise noted, the loading level of the palladium was 1.04 mmol/g. b Isolated yields. c Yield was determined by HPLC analysis. d The loading level of the palladium was 0.820 mmol/g. e The product was identified as 3. f The reaction mixture was stirred at rt for 6 h before introducing CO. g The loading level of the palladium was 0.629 mmol/g. h The reaction was performed for 24 h.
Reference: [1] Tetrahedron Letters, 1999, vol. 40, # 24, p. 4523 - 4526
[2] Patent: EP1731501, 2006, A1, . Location in patent: Page/Page column 10-11
[3] Chemistry - A European Journal, 1998, vol. 4, # 5, p. 935 - 941
[4] Bulletin of the Chemical Society of Japan, 2006, vol. 79, # 5, p. 806 - 809
[5] Synlett, 2006, # 17, p. 2795 - 2798
[6] Chemistry Letters, 2008, vol. 37, # 12, p. 1292 - 1293
[7] Journal of Organometallic Chemistry, 2004, vol. 689, # 23, p. 3806 - 3809
  • 19
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  • [ 201230-82-2 ]
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  • [ 14001-39-9 ]
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Reference: [1] Chemistry Letters, 2003, vol. 32, # 2, p. 160 - 161
[2] Chemistry Letters, 2003, vol. 32, # 2, p. 160 - 161
  • 20
  • [ 201230-82-2 ]
  • [ 75-05-8 ]
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Reference: [1] Synlett, 1999, # 1, p. 108 - 110
  • 21
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YieldReaction ConditionsOperation in experiment
88% With boron trifluoride In tetrahydrofuran; dichloromethane at 5 - 20℃; for 4 h; Example 5CyclosideidepreparationThe compoundII-3 (2.3 g, 5 mmol)(See, for example, Chemical Journal, 2006, 20 (5), 30-32) and dichloromethane (50 ml)A solution of 47percent boron trifluoride in tetrahydrofuran (0.2 ml) was added,Cyclohexylformaldehyde (III-3) (0.9 g) was added at 5 ° C,20 ° C for 4 hours, washed with water (10 ml × 3)The organic layer was dried and concentrated to give 2.48 g of ciclesonide ,Yield: 88percent,
96 % de With perchloric acid In dichloromethane; acetonitrile at 0 - 5℃; 11β,16α,17α-trihydroxypregna-21-(2-methyl-1-oxopropoxy)1,4-diene-3,20-dione (100 gms) was charged in a mixture of dichloromethane (1.0 ltr.) and acetonitrile (1.0 ltr.) and cooled to 0° C. Perchloric acid (400 ml) was added to the reaction mass at 0 to 5° C. followed by cyclohexane carboxaldehyde (40 ml) and stirred at 0 to 5° C. for 4 to 5 hrs. After reaction completion, 10percent sodium bicarbonate solution (2.0 ltrs) was added under stiffing. The dichloromethane layer was separated and washed with water and dried using sodium sulphate. The solvent was concentrated under vacuum below 50° C. to residue. The residue was dissolved in methanol (300 ml) and stirred at 25 to 30° C. for 2 hrs. The product was filtered, recrystallized from methanol and dried under vacuum at 50° C. to give 90 gms. of (1) (Epimer Ratio R:S=98:2).
96 % de With perchloric acid In dichloromethane; acetonitrile at 0 - 5℃; 11β,16α,17α-trihydroxypregna-21-(2-methyl-1-oxopropoxy)1,4-diene-3,20-dione (100 gms) was charged in a mixture of dichloromethane (1.0 ltr.) and acetonitrile (1.0 ltr.) and cooled to 0°C. Perchloric acid (400 ml) was added to the reaction mass at 0 to 5°C followed by cyclohexane carboxaldehyde (40 ml) and stirred at 0 to 5°C for 4 to 5 hrs. After reaction completion, 10percent sodium bicarbonate solution (2.0 ltrs) was added under stirring. The dichloromethane layer was separated and washed with water and dried using sodium sulphate. The solvent was concentrated under vacuum below 50 °C to residue. The residue was dissolved in methanol (300 ml) and stirred at 25 to 30 °C for 2 hrs. The product was filtered, recrystallized from methanol and dried under vacuum at 50°C to give 90 gms. of (1) (Epimer Ratio R:S= 98:2).
Reference: [1] Patent: CN103421075, 2017, B, . Location in patent: Paragraph 0043-0045
[2] Patent: US2007/117974, 2007, A1, . Location in patent: Page/Page column 4
[3] Patent: US2010/222572, 2010, A1, . Location in patent: Page/Page column 9
[4] Patent: EP2392584, 2011, A1, . Location in patent: Page/Page column 14
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Reference: [1] Patent: US2007/135398, 2007, A1, . Location in patent: Page/Page column 3; 4; 5
[2] Patent: US2007/232578, 2007, A1, . Location in patent: Page/Page column 5
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Reference: [1] Patent: EP2392584, 2011, A1,
[2] Patent: EP2392584, 2011, A1,
[3] Patent: EP2392584, 2011, A1,
[4] Patent: WO2013/124395, 2013, A1,
[5] Patent: WO2013/124395, 2013, A1,
[6] Patent: WO2013/124395, 2013, A1,
[7] Patent: WO2013/124395, 2013, A1,
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[10] Patent: WO2013/124395, 2013, A1,
[11] Patent: WO2013/124395, 2013, A1,
[12] Patent: WO2013/124395, 2013, A1,
[13] Patent: WO2013/124395, 2013, A1,
[14] Patent: WO2013/124395, 2013, A1,
[15] Patent: WO2013/124395, 2013, A1,
[16] Patent: US2013/225804, 2013, A1,
[17] Patent: US2013/225804, 2013, A1,
[18] Patent: US2013/225804, 2013, A1,
[19] Patent: US2013/225804, 2013, A1,
[20] Patent: US2013/225804, 2013, A1,
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Reference: [1] Patent: EP2392584, 2011, A1,
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