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[ CAS No. 51716-63-3 ] {[proInfo.proName]}

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Chemical Structure| 51716-63-3
Chemical Structure| 51716-63-3
Structure of 51716-63-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51716-63-3 ]

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Product Details of [ 51716-63-3 ]

CAS No. :51716-63-3 MDL No. :MFCD00003771
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 138.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 51716-63-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.74
TPSA : 34.14 ?2

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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.48
Solubility : 46.2 mg/ml ; 0.334 mol/l
Class : Very soluble
Log S (Ali) : 0.1
Solubility : 172.0 mg/ml ; 1.24 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.39
Solubility : 5.69 mg/ml ; 0.0412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 51716-63-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51716-63-3 ]

* 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.

  • Downstream synthetic route of [ 51716-63-3 ]

[ 51716-63-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 917-64-6 ]
  • [ 51716-63-3 ]
  • 3,7-Dimethyl-cis-bicyclo<3.3.0>octan [ No CAS ]
  • 2
  • [ 917-64-6 ]
  • [ 51716-63-3 ]
  • 3,7-Dimethyl-cis-bicyclo<3.3.0>octan-3,7-diol [ No CAS ]
  • 3
  • [ 54928-90-4 ]
  • [ 51716-63-3 ]
  • 4
  • [ 58648-36-5 ]
  • [ 51716-63-3 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogenchloride; acetic acid; In water; for 3.5h;Reflux; Inert atmosphere; Step 2 (cis)- Bicyclo[3.3.0]octane-3,7-dione; (cis)-Tetramethyl bicyclo[3.3.0]octane-3,7-dioxo-2,4,6,8-tetracarboxylate 14b (6.75 g, 0.02 mol) was dissolved in 3.3 mL of acetic acid followed by the addition of 30 mL of 1 M hydrochloric acid. The reaction solution was heated to reflux for 3.5 hours and then cooled down to room temperature. The reaction solution was extracted with dichloromethane (50 mL×3). The combined orgnic phase was concentrated under reduced pressure, added with 100 mL of dichloromethane, added dropwise with saturated sodium bicarbonate solution to adjust pH to 7 and seperated. The organic phase was dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure to obtain the title compound (cis)-bicyclo[3.3.0]octane -3,7-dione 14c (2 g, yield: 80.0%) as a white solid.
80% Step 2 (cis)-Bicyclo[3.3.0]octane-3,7-dione (cis)-Tetramethyl bicyclo[3.3.0]octane-3,7-dioxo-2,4,6,8-tetracarboxylate 14b (6.75 g, 0.02 mol) was dissolved in 3.3 mL of acetic acid followed by the addition of 30 mL of 1 M hydrochloric acid. The reaction solution was heated to reflux for 3.5 hours and then cooled down to room temperature. The reaction solution was extracted with dichloromethane (50 mL*3). The combined organic phase was concentrated under reduced pressure, added with 100 mL of dichloromethane, added dropwise with saturated sodium bicarbonate solution to adjust pH to 7 and separated. The organic phase was dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure to obtain the title compound (cis)-bicyclo[3.3.0]octane-3,7-dione 14c (2g, yield: 80.0%) as a white solid.
  • 5
  • [ 556-56-9 ]
  • [ 102065-01-0 ]
  • [ 51716-63-3 ]
  • [ 102065-02-1 ]
  • 6
  • [ 18669-04-0 ]
  • [ 51716-63-3 ]
  • [ 89487-28-5 ]
  • 7
  • [ 18669-04-0 ]
  • [ 51716-63-3 ]
  • [ 89487-16-1 ]
  • 8
  • [ 51716-63-3 ]
  • [ 143-33-9 ]
  • [ 111717-99-8 ]
  • 9
  • [ 51716-63-3 ]
  • [ 151-50-8 ]
  • [ 111717-99-8 ]
  • 10
  • [ 51716-63-3 ]
  • [ 145448-46-0 ]
  • [ 145433-62-1 ]
  • [ 145433-61-0 ]
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