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[ CAS No. 10361-39-4 ] {[proInfo.proName]}

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Product Details of [ 10361-39-4 ]

CAS No. :10361-39-4 MDL No. :MFCD00053798
Formula : C12H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YZJCDVRXBOPXSQ-UHFFFAOYSA-N
M.W : 192.25 Pubchem ID :82584
Synonyms :

Calculated chemistry of [ 10361-39-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.73
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.164 mg/ml ; 0.000851 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0494 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0154 mg/ml ; 0.0000804 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 10361-39-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10361-39-4 ]

* 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 [ 10361-39-4 ]

[ 10361-39-4 ] Synthesis Path-Downstream   1~30

  • 1
  • [ 29786-93-4 ]
  • [ 106412-35-5 ]
  • [ 10361-39-4 ]
  • [ 116437-36-6 ]
  • [ 100-51-6 ]
YieldReaction ConditionsOperation in experiment
1: 35% 2: 8% 3: 17% In tetrahydrofuran at -78℃; for 3h;
  • 2
  • [ 100-39-0 ]
  • [ 109-52-4 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
50% With mercury(II) tetrafluoroborate In dichloromethane at 20℃; for 1h;
  • 3
  • [ 71-41-0 ]
  • [ 100-52-7 ]
  • [ 2173-56-0 ]
  • [ 10361-39-4 ]
  • [ 2049-96-9 ]
  • [ 120-51-4 ]
YieldReaction ConditionsOperation in experiment
With diphenyl acetylene at 147℃; for 2h;
  • 4
  • [ 620-05-3 ]
  • [ 109-52-4 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
85% With benzyltrimethylammonium chloride for 0.166667h; Irradiation;
  • 5
  • [ 100-51-6 ]
  • [ 109-52-4 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
96% With pyrographite; toluene-4-sulfonic acid for 0.00777778h; Microwave irradiation (675 W);
87% With pyridine; 2,4,6-trinitrochlorobenzene In dichloromethane for 15h; Ambient temperature;
  • 6
  • [ 22027-76-5 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
With tert-butylhypochlorite; iodine
  • 7
  • [ 3731-51-9 ]
  • [ 10361-39-4 ]
  • [ 183585-89-9 ]
YieldReaction ConditionsOperation in experiment
51% With Amano PS-30 lipase from Pseudomonas cepacia In di-isopropyl ether for 168h; Ambient temperature;
  • 8
  • [ 693-03-8 ]
  • [ 91806-74-5 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
40% In diethyl ether for 3h; Ambient temperature;
YieldReaction ConditionsOperation in experiment
at 0 - 40℃; Hydrolysis;
YieldReaction ConditionsOperation in experiment
at 0℃; Hydrolysis;
at 15℃; Hydrolysis;
YieldReaction ConditionsOperation in experiment
In accordance with the process of the invention it is possible, for example, to prepare the following carboxylic benzyl esters: benzyl formate, benzyl acetate, benzyl propionate, benzyl butyrate, benzyl pentanoate, benzyl hexanoate, benzyl heptanoate, benzyl octanoate, benzyl nonanoate, ...
  • 12
  • [ 100-44-7 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
With ethanol
  • 14
  • [ 97-94-9 ]
  • [ 2495-35-4 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
94% Stage #1: triethyl borane; benzylacrylate With tri-tert-butyl phosphine; sodium carbonate In diethyl ether; water at 20℃; for 6h; Stage #2: With hydrogenchloride Further stages.;
  • 15
  • [ 100-51-6 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: n-BuLi / tetrahydrofuran; hexane / 1 h / 0 - 20 °C 2: 1,4-benzoquinone / CH2Cl2 / 1 h / 20 °C
  • 16
  • [ 100-51-6 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 55 percent / pyridine / diethyl ether / 1 h / 20 °C 2: 2,6-dimethyl-1,4-benzoquinone / CH2Cl2 / 0.5 h / 20 °C
Multi-step reaction with 2 steps 1: n-BuLi / hexane; tetrahydrofuran / 2 h / 0 - 20 °C 2: 2,6-dimethyl-1,4-benzoquinone / CH2Cl2 / 1 h / 20 °C
Multi-step reaction with 2 steps 1: nBuLi / hexane; tetrahydrofuran / 1 h / 0 - 20 °C 2: 2,6-dimethyl-1,4-benzoquinone / CH2Cl2 / 1 h / 20 °C
  • 17
  • [ 501-53-1 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 60 percent / Et3N / toluene / 1 h / -5 °C 2: 40 percent / diethyl ether / 3 h / Ambient temperature
  • 18
  • [ 100-51-6 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 68 percent / p-toluenesulfonic acid / toluene / 21 h / Heating 2: 40 percent / diethyl ether / 3 h / Ambient temperature
  • 19
  • [ 501-53-1 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) BuLi / 1.) THF, -78 deg C, 30 min, 2.) 3 h 2: 35 percent / tetrahydrofuran / 3 h / -78 °C
  • 20
  • [ 622-33-3 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Py / benzene 2: tBuOCl, I2
  • 21
  • [ 638-29-9 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Py / benzene 2: tBuOCl, I2
  • 22
  • [ 10361-39-4 ]
  • [ 1107649-23-9 ]
  • (1R,3R)-3-((S)-1-benzyloxycarbonyl-butyl)-3-hydroxy-cyclohexanecarboxylic acid 2-trimethylsilanyl-ethyl ester [ No CAS ]
  • (1R,3R)-3-((R)-1-benzyloxycarbonyl-butyl)-3-hydroxy-cyclohexanecarboxylic acid 2-trimethylsilanyl-ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: benzyl pentanoate; (R)-3-oxo-cyclohexanecarboxylic acid 2-trimethylsilanyl-ethyl ester With cerium(III) chloride; lithium diisopropyl amide In tetrahydrofuran at -78℃; for 5h; Stage #2: With ammonium chloride In tetrahydrofuran; water A11.a To a solution of benzyl pentanoate (480 mg, 2.5 mmol) in THF (4 ml) are added at rt LDA (2.5 mmol) and CeCI3 (3 mmol). To this mixture is added at -78°C building block A9a) (242 mg, 1 mmol) in THF (10 ml). The mixture is stirred for 5 h, quenched with aqueous ammonium chloride solution and extracted with EtOAc. The organic extract is dried over sodium sulfate and evaporated to yield the title compound (mixture of epimers).
  • 23
  • [ 110-62-3 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: difluoro[4-(trifluoromethyl)phenyl]-λ3-bromane / dichloromethane / 3 h / 0 °C / Inert atmosphere 2: triethylamine / dichloromethane / 20 °C
  • 24
  • [ 352-89-6 ]
  • [ 100-51-6 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃;
  • 25
  • [ 626-97-1 ]
  • [ 100-51-6 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
93% With cerium(IV) oxide In 1,3,5-trimethyl-benzene at 165℃; for 22h; Inert atmosphere;
  • 26
  • [ 100-44-7 ]
  • [ 109-52-4 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
56% With triethylamine at 90℃; for 2h; Esterification in Solvent-Free Conditions General procedure: The amount of 1 mmol of carboxylic acid was weighed in a screw-capped 3-ml vial, equipped with a magnetic stirrer; thereafter, the appropriate amount of TEA was introduced by a syringe (carboxylic acid=TEA 1:1). The mixture was magnetically stirred and heated to 90 C until a clear colorless liquid phase was obtained (about 15 min). Finally, benzyl chloride (BnCl=carboxylic acid 1:1 molar ratio) was added by means a syringe to the homogenous mixture. At the end of reactionand at rt, the mixture had a semi-solid waxy appearance. Further elaboration was as described for the reaction in the presence of IL. When yields by weight were determined, no internal standard was added at the end of reaction, and the organic solvent was eliminated by rotary evaporation. The product was thereafter dried and weighed; GC was performed to establish purity, which was always >97%.
  • 27
  • [ 2049-96-9 ]
  • [ 2173-56-0 ]
  • [ 10361-39-4 ]
  • [ 120-51-4 ]
YieldReaction ConditionsOperation in experiment
With ruthenium(bis[2‐(ethylsulfanyl)ethyl]amine)(dichloro)(triphenylphosphine); potassium <i>tert</i>-butylate In toluene at 80℃; for 16h;
  • 28
  • [ 123-76-2 ]
  • [ 100-51-6 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
87 %Chromat. Stage #1: levulinic acid With Ta(OTf)5; hydrogen In acetic acid at 180℃; for 1h; Stage #2: benzyl alcohol at 150℃; for 2h; 15 Example 15
A method of producing valerate from levulinic acid comprising: A method of producing valerate from levulinic acid comprising:0.1 mol levulinic acid was added to the reaction vessel,Further, 100 ml of acetic acid was added as a reaction solvent and 2 mol% of Pt / C based on levulinic acid and1 mol% of Ta (OTf) 5,After introducing hydrogen for 5 times,With stirring, the temperature was raised to 180 ° C,At a pressure of catalytic hydrogenolysis reaction under a hydrogen atmosphere 2MPa 1h,After cooling to room temperature, the reaction solution was obtained;The solvent was removed by distillation under reduced pressure acetic acid 0.5mol benzyl alcohol,With stirring, the temperature was raised to 150 ° C.,Insulation reaction 2h,After cooling to room temperature,First by concentrating recovery of unreacted alcohol compounds and goIn addition to the water produced by the esterification reaction, the valeric acid ester is distilled off under reduced pressure.Samples were diluted and the valerate yield determined by gas chromatography (GC) was 87% with a purity of 99%.
  • 29
  • [ 110-91-8 ]
  • [ 2082-59-9 ]
  • [ 100-39-0 ]
  • [ 22342-18-3 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
1: 67% 2: 62% Stage #1: morpholine With tert-butylammonium hexafluorophosphate(V) In acetonitrile at 20℃; Electrolysis; Green chemistry; Stage #2: pentanoic anhydride In acetonitrile at 20℃; for 2h; Electrolysis; Green chemistry; Stage #3: benzyl bromide In acetonitrile at 20℃; for 2h; Green chemistry;
  • 30
  • [ 2495-35-4 ]
  • [ 75-03-6 ]
  • [ 10361-39-4 ]
YieldReaction ConditionsOperation in experiment
73% With dimanganese decacarbonyl; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate In dimethyl sulfoxide at 20℃; for 24h; Inert atmosphere; Sealed tube; Irradiation;
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