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[ CAS No. 25662-28-6 ] {[proInfo.proName]}

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Chemical Structure| 25662-28-6
Chemical Structure| 25662-28-6
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Product Details of [ 25662-28-6 ]

CAS No. :25662-28-6 MDL No. :MFCD00239506
Formula : C7H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VTYCAXIAUKEGBQ-UHFFFAOYSA-N
M.W : 126.15 Pubchem ID :549129
Synonyms :

Calculated chemistry of [ 25662-28-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.46
TPSA : 26.3 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 4.7 mg/ml ; 0.0373 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 2.83 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 11.1 mg/ml ; 0.0883 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 25662-28-6 ]

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 [ 25662-28-6 ]

* 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 [ 25662-28-6 ]
  • Downstream synthetic route of [ 25662-28-6 ]

[ 25662-28-6 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 142-29-0 ]
  • [ 25662-28-6 ]
  • [ 4630-80-2 ]
  • [ 120-92-3 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 14, p. 5005 - 5008
  • 2
  • [ 10472-24-9 ]
  • [ 25662-28-6 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7461 - 7464
[2] Heterocycles, 1996, vol. 42, # 1, p. 423 - 435
[3] Heterocycles, 1993, vol. 36, # 10, p. 2345 - 2366
[4] Journal of the American Chemical Society, 1988, vol. 110, # 26, p. 8734 - 8736
[5] Chemical Communications, 2011, vol. 47, # 27, p. 7857 - 7859
  • 3
  • [ 90085-05-5 ]
  • [ 25662-28-6 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 26, p. 8734 - 8736
[2] Heterocycles, 1993, vol. 36, # 10, p. 2345 - 2366
[3] Heterocycles, 1996, vol. 42, # 1, p. 423 - 435
[4] Chemical Communications, 2011, vol. 47, # 27, p. 7857 - 7859
  • 4
  • [ 17649-89-7 ]
  • [ 25662-28-6 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 26, p. 5327 - 5332
  • 5
  • [ 67-56-1 ]
  • [ 1560-11-8 ]
  • [ 25662-28-6 ]
Reference: [1] Agricultural and Biological Chemistry, 1986, vol. 50, # 12, p. 3107 - 3112
  • 6
  • [ 6140-65-4 ]
  • [ 25662-28-6 ]
Reference: [1] Agricultural and Biological Chemistry, 1986, vol. 50, # 12, p. 3107 - 3112
  • 7
  • [ 51572-54-4 ]
  • [ 25662-28-6 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 68, p. 7546 - 7548
  • 8
  • [ 2258-56-2 ]
  • [ 25662-28-6 ]
Reference: [1] Journal of Organic Chemistry, 1970, vol. 35, # 10, p. 3352 - 3358
  • 9
  • [ 67-56-1 ]
  • [ 84307-82-4 ]
  • [ 25662-28-6 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 26, p. 5327 - 5332
  • 10
  • [ 4630-80-2 ]
  • [ 25662-28-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1992, vol. 111, # 1, p. 1 - 15
  • 11
  • [ 1315564-09-0 ]
  • [ 25662-28-6 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 27, p. 7857 - 7859
  • 12
  • [ 3400-45-1 ]
  • [ 25662-28-6 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 68, p. 7546 - 7548
  • 13
  • [ 4524-93-0 ]
  • [ 25662-28-6 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 68, p. 7546 - 7548
  • 14
  • [ 56447-23-5 ]
  • [ 25662-28-6 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 68, p. 7546 - 7548
  • 15
  • [ 186581-53-3 ]
  • [ 1560-11-8 ]
  • [ 25662-28-6 ]
Reference: [1] Journal of Organic Chemistry, 1970, vol. 35, # 10, p. 3352 - 3358
  • 16
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 142-29-0 ]
  • [ 25662-28-6 ]
  • [ 4630-80-2 ]
  • [ 120-92-3 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 14, p. 5005 - 5008
  • 17
  • [ 25662-28-6 ]
  • [ 32811-75-9 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 21, p. 5122 - 5130
  • 18
  • [ 25662-28-6 ]
  • [ 5400-79-3 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 21, p. 5122 - 5130
  • 19
  • [ 25662-28-6 ]
  • [ 108384-35-6 ]
YieldReaction ConditionsOperation in experiment
35% With chromium(VI) oxide; acetic anhydride In dichloromethane at 0 - 20℃; Experimental Procedures-Part 1 :; Step 1 - Oxidation of Carboxymethylcyclopentene:; Procedure:; To a cooled (00C) 2 L round bottom flask with a magnetic stir bar and internal temperature probe was added acetic anhydride (615 g, 570 mL, 6.02 mol). Chromium trioxide (214 g, 2.14 mol) was added in portions while maintaining constant stirring and to control the exotherm. The resulting blood red solution was stirred to dissolve the chromium trioxide until the temperature had cooled to 20 0C. A 5 L three-neck flask was fitted with an addition funnel, overhead stirring mechanism, nitrogen inlet and internal temperature probe and charged with 4 (100 g, 101 mL, 0.793 mol) in 1.4 L CH2Cl2. The oxidizing solution of chromium trioxide and acetic anhydride was charged to the addition funnel and added dropwise to the reaction mixture, maintaining the internal temperature between 10 and 14 0C. The initially yellow solution became dark after the first few drops of oxidizer were added.The reaction was worked up in two equally-sized batches due to limitations on vessel size in the laboratory. Each batch was treated exactly the same way, as follows: The dark, homogeneous solution was poured carefully into a 4 L beaker with an overhead stirring mechanism. The reaction flask was rinsed with 250 mL CH2Cl2. 500 mL H2O was added followed by 10 g NaHCC"3 which resulted in gas evolution. Additional NaHCC>3 (830 g, 10 mol) was added in portions while maintaining 500 rpm stir rate in the viscous mixture. The resulting dark green suspension was diluted with 1 L H2O and filtered through a 3 L fritted funnel containing a 1 cm pad of solka floe. The biphasic solution was extracted with CH2CI2 (3x1 L) and the combined organics dried using MgSO.), then filtered and the resulting solution was concentrated in vacuo to afford a pale green oil. Distillation through a 30 cm Vigreux column followed by recrystallization from MTBE:hexane (1:10, 55 mL total) provided 38.4 g of 5 as a white crystalline solid (35percent).ted yield
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 42, p. 13622 - 13623
[2] Organic and Biomolecular Chemistry, 2008, vol. 6, # 12, p. 2195 - 2203
[3] Green Chemistry, 2017, vol. 19, # 2, p. 511 - 518
[4] Patent: WO2008/21029, 2008, A2, . Location in patent: Page/Page column 39; 47
[5] Journal of Organometallic Chemistry, 2007, vol. 692, # 24, p. 5523 - 5527
[6] Tetrahedron, 1995, vol. 51, # 43, p. 11751 - 11764
[7] Green Chemistry, 2017, vol. 19, # 21, p. 5122 - 5130
[8] Journal of Medicinal Chemistry, 2017, vol. 60, # 21, p. 9022 - 9039
  • 20
  • [ 75-91-2 ]
  • [ 25662-28-6 ]
  • [ 108384-35-6 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 11, p. 3232 - 3233
  • 21
  • [ 25662-28-6 ]
  • [ 108384-35-6 ]
  • [ 119245-13-5 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 8, p. 1805 - 1810
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