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[ CAS No. 637-88-7 ] {[proInfo.proName]}

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Chemical Structure| 637-88-7
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Product Details of [ 637-88-7 ]

CAS No. :637-88-7 MDL No. :MFCD00001606
Formula : C6H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DCZFGQYXRKMVFG-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :12511
Synonyms :

Calculated chemistry of [ 637-88-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.24
TPSA : 34.14 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) : -7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : -0.64
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : -0.04
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.13
Solubility : 82.7 mg/ml ; 0.738 mol/l
Class : Very soluble
Log S (Ali) : 0.4
Solubility : 279.0 mg/ml ; 2.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.26
Solubility : 6.09 mg/ml ; 0.0543 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 637-88-7 ]

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 [ 637-88-7 ]

* 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 [ 637-88-7 ]
  • Downstream synthetic route of [ 637-88-7 ]

[ 637-88-7 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 92-84-2 ]
  • [ 637-88-7 ]
  • [ 7152-42-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 803 - 808
  • 2
  • [ 870-85-9 ]
  • [ 637-88-7 ]
  • [ 15574-49-9 ]
Reference: [1] Patent: TWI609015, 2017, B, . Location in patent: Paragraph 0197; 0198
  • 3
  • [ 637-88-7 ]
  • [ 111-27-3 ]
  • [ 67399-93-3 ]
  • [ 18979-55-0 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 26, p. 5902 - 5916
[2] European Journal of Organic Chemistry, 2013, # 26, p. 5902 - 5916
  • 4
  • [ 867-13-0 ]
  • [ 637-88-7 ]
  • [ 51656-91-8 ]
YieldReaction ConditionsOperation in experiment
76%
Stage #1: With sodium hydride In tetrahydrofuran at 0 - 5℃; for 1 h;
Stage #2: at 20℃; for 16 h;
Step 1:
(1,4-Dioxa-spiro[4.5]dec-8-ylidene)-acetic acid ethyl ester
Triethyl phosphonoacetate (1.14 ml, 7.04 mmol) was dissolved in 15 ml THF and cooled to 0-5° C. Sodium hydride (310 mg, 7.04 mmol, 55percent) was added and the reaction mixture stirred for 1 hour at 0-5° C. 1,4-Cyclohexanedione (1.0 g, 6.40 mmol) dissolved in 10 ml THF was added drop wise and stirred for 16 hours at room temperature.
The reaction mixture was quenched with saturated NaHCO3-solution and extracted two times with ethyl acetate.
The organic extracts were washed with brine, dried with sodium sulfate, filtered and evaporated.
The crude product was purified by flash chromatography on silica gel (heptane/ethyl acetate 90:10-->0:100 gradient).
The desired compound was obtained as a colourless liquid (1.10 g, 76percent), MS: m/e=227.2 (M+H+).
Reference: [1] Patent: US2009/42943, 2009, A1, . Location in patent: Page/Page column 15
  • 5
  • [ 637-88-7 ]
  • [ 51656-91-8 ]
Reference: [1] Synlett, 2001, # 12, p. 1986 - 1988
[2] Tetrahedron, 2000, vol. 56, # 41, p. 8189 - 8195
[3] Tetrahedron Letters, 1996, vol. 37, # 10, p. 1683 - 1686
  • 6
  • [ 67-56-1 ]
  • [ 124-04-9 ]
  • [ 1191-25-9 ]
  • [ 556-48-9 ]
  • [ 637-88-7 ]
  • [ 542-28-9 ]
  • [ 627-93-0 ]
  • [ 4547-43-7 ]
  • [ 1119-40-0 ]
  • [ 14273-92-8 ]
  • [ 931-17-9 ]
  • [ 106-65-0 ]
Reference: [1] Patent: WO2004/46072, 2004, A1, . Location in patent: Page/Page column 9-10
  • 7
  • [ 110-82-7 ]
  • [ 766-07-4 ]
  • [ 504-01-8 ]
  • [ 13482-22-9 ]
  • [ 1452767-32-6 ]
  • [ 108-94-1 ]
  • [ 533-60-8 ]
  • [ 637-88-7 ]
Reference: [1] Catalysis Letters, 2014, vol. 144, # 1, p. 97 - 103
  • 8
  • [ 110-82-7 ]
  • [ 766-07-4 ]
  • [ 504-01-8 ]
  • [ 13482-22-9 ]
  • [ 1452767-32-6 ]
  • [ 108-94-1 ]
  • [ 533-60-8 ]
  • [ 637-88-7 ]
  • [ 108-93-0 ]
Reference: [1] Catalysis Letters, 2014, vol. 144, # 1, p. 97 - 103
  • 9
  • [ 637-88-7 ]
  • [ 98-78-2 ]
YieldReaction ConditionsOperation in experiment
44% With 1-methyl-1H-imidazole; selenium(IV) oxide; dihydrogen peroxide In ethyl acetate Example 31
Into a 50 ml flask equipped with a magnetic stirrer and a reflux condenser, 110 mg of selenium dioxide, 500 mg of N-methylimidazole and 1.06 g of 42percent by weight aqueous tetrafluoroboric acid solution were charged and the resulting mixture was stirred at room temperature for 10 minutes to obtain a homogeneous solution containing a selenium-containing oxidation catalyst composition.
To the homogeneous solution, 1.13 g of 30percent by weight aqueous hydrogen peroxide solution and 1.12 g of 1,4-cyclohexanedione were charged and the reaction was conducted at an inner temperature of 60°C for 1 hour.
After competition of the reaction, 10 g of ethyl acetate was added to the reaction mixture to separate to an aqueous layer containing the selenium-containing oxidation catalyst composition and an ethyl acetate layer containing oxygen-containing compounds.
The aqueous layer containing the selenium-containing oxidation catalyst composition was extracted twice with ethyl acetate to obtain an organic layer and an aqueous layer containing the selenium-containing oxidation catalyst composition.
The organic layer obtained was mixed with the ethyl acetate layer obtained before to obtain an ethyl acetate layer containing 3-oxocyclopentanecarboxylic acid. Yield: 44percent.
Reference: [1] Patent: EP1797953, 2007, A1,
  • 10
  • [ 637-88-7 ]
  • [ 66405-41-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 8, p. 2496 - 2511
[2] Tetrahedron Letters, 1987, vol. 28, # 29, p. 3373 - 3376
  • 11
  • [ 620-93-9 ]
  • [ 637-88-7 ]
  • [ 20440-95-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 803 - 808
  • 12
  • [ 126-30-7 ]
  • [ 637-88-7 ]
  • [ 69225-59-8 ]
YieldReaction ConditionsOperation in experiment
74.5% With sulfuric acid In water at 90℃; Example 1; 3,3-Dimethyl-l,5-dioxaspiro[5.5]undecan-9-one.; A continuous extraction apparatus is assembled. A 500 mL extraction solvent pot is charged with 250 mLπ-hexane and 5.00 g sodium bicarbonate. An oil bath is heated to 90°C. A 500 mL reaction pot is charged with 82.5 g (0.792 mol, 2.33 equiv) neopentyl glycol, 338 mLH20, 0.79 mL (1.45 g, 14.8 mmol, 4.35 molpercent) of 98percent sulfuric acid, and 38.08 g (0.340 mol) of 1,4-cyclohexanedione. π-Hexane (85 mL) is then added to bring the pot volume to the extractor return sidearm. The extraction pot is immediately immersed in the oil bath and the reaction mixture stir rate is increased to the point where there is efficient mixing in the lower (aqueous) phase but not in the upper (π-hexane) phase in the extractor. The extraction is continued for 99 h.The suspension is cooled to 25°C and the precipitate is suction filtered, washed with 50 niLπ-hexane, and air dried 2 h at 25°C to afford 10.71 g of crude bisketal as a colorless solid. The bulk of the π-hexane is distilled from the combined mother liquors and the resulting suspension is cooled (95 g). Methanol (250 mL) is added and 163 mL of a mixture of the methanol-hexane azeotrope (28:72) and methanol are distilled to a head temperature of 60°C (bath 90°C). The suspension (168 g) is cooled to 25°C and water (100 mL) is added dropwise over 10 min. After stirring overnight, the precipitate is suction filtered, and air dried several h at 25°C to afford 7.22 g of additional crude bisketal as a colorless solid.The mother liquors are concentrated by distillation (dry ice-acetone cold finger condenser) at 30-35°C and 40-45 mm Hg ( 146 mL distillate collected) . The resulting suspension is cooled to 0-5°C and stirred for 90 min. The precipitate is suction filtered (mother liquors are used to complete the transfer) and air dried 24 h at 25°C to afford 50.17 g (74.5percent) of the monoketal 54 as a colorless solid.The combined crude bisketal crops ( 17.62 g) are resuspended in 200 mL water and stirred for I h. The insoluble material is suction filtered and air dried 6 h at 25°C to afford 13.06 g of bisketal as a colorless solid.
Reference: [1] Patent: WO2007/48717, 2007, A1, . Location in patent: Page/Page column 23
[2] Patent: US2004/230063, 2004, A1, . Location in patent: Page 3
[3] Patent: US2004/230063, 2004, A1, . Location in patent: Page 3
[4] Patent: WO2012/147020, 2012, A1, . Location in patent: Page/Page column 14-15
  • 13
  • [ 126-30-7 ]
  • [ 637-88-7 ]
  • [ 29280-23-7 ]
  • [ 69225-59-8 ]
Reference: [1] Synthetic Communications, 1984, vol. 14, # 1, p. 39 - 44
[2] Synthetic Communications, 1984, vol. 14, # 1, p. 39 - 44
[3] Synthetic Communications, 2010, vol. 40, # 11, p. 1701 - 1707
[4] Synthetic Communications, 1984, vol. 14, # 1, p. 39 - 44
  • 14
  • [ 3376-35-0 ]
  • [ 637-88-7 ]
  • [ 78191-00-1 ]
  • [ 189824-63-3 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 15, p. 5463 - 5470
  • 15
  • [ 637-88-7 ]
  • [ 104632-26-0 ]
Reference: [1] Patent: CN108084115, 2018, A,
  • 16
  • [ 16292-17-4 ]
  • [ 104-15-4 ]
  • [ 637-88-7 ]
  • [ 81090-53-1 ]
Reference: [1] Patent: US6300502, 2001, B1,
  • 17
  • [ 16292-17-4 ]
  • [ 637-88-7 ]
  • [ 81090-53-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 803 - 808
[2] RSC Advances, 2014, vol. 4, # 65, p. 34332 - 34342
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