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CAS No. : | 5396-58-7 | MDL No. : | MFCD00154004 |
Formula : | C5H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IDEOPBXRUBNYBN-UHFFFAOYSA-N |
M.W : | 104.15 | Pubchem ID : | 95362 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 28.51 |
TPSA : | 40.46 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | -0.09 |
Log Po/w (WLOGP) : | 0.14 |
Log Po/w (MLOGP) : | 0.23 |
Log Po/w (SILICOS-IT) : | -0.13 |
Consensus Log Po/w : | 0.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.36 |
Solubility : | 45.1 mg/ml ; 0.433 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.31 |
Solubility : | 51.3 mg/ml ; 0.493 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.08 |
Solubility : | 126.0 mg/ml ; 1.21 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 | UN#: | N/A |
Hazard Statements: | H227-H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid | ||
With piperazine; water at 100℃; | ||
With ammonium cerium(IV) nitrate In water for 2h; |
With water at 10℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water at -50℃; dann bei -10grad bei wiederholter Einw. und Behandlung des Reaktionsprodukts mit 0.1 prozentiger H2SO4; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With dihydrogen peroxide In dichloromethane for 60h; Ambient temperature; | |
63% | With osmium(VIII) oxide; N-methyl-2-indolinone In water; acetone; acetonitrile Ambient temperature; | |
53% | With osmium(VIII) oxide; 4-methylmorpholine N-oxide In acetone; <i>tert</i>-butyl alcohol at 20℃; for 3h; |
With formic acid; dihydrogen peroxide Erhitzen des Reaktionsprodukts mit wss. Kalilauge.; | ||
With osmium(VIII) oxide; dihydrogen peroxide; <i>tert</i>-butyl alcohol | ||
With dihydrogen peroxide; vanadia; <i>tert</i>-butyl alcohol | ||
With chromium(VI) oxide; dihydrogen peroxide; <i>tert</i>-butyl alcohol | ||
With potassium permanganate | ||
Multi-step reaction with 3 steps 1: potassium bromide; water; bromine / 25 °C 2: diluted KOH-solution 3: diluted sulfuric acid | ||
Multi-step reaction with 2 steps 1: peroxybenzoic acid; chloroform 2: diluted sulfuric acid | ||
Multi-step reaction with 2 steps 1: in saurer Loesung 2: barium carbonate; water | ||
Multi-step reaction with 2 steps 1: O2 / UO2(OAc)2*2H2O / pyridine / Irradiation 2: H2 / Pd-C / ethanol / 20 h / 760 Torr | ||
With formic acid; dihydrogen peroxide Inert atmosphere; | ||
With chromium(VI) oxide; dihydrogen peroxide; <i>tert</i>-butyl alcohol | ||
With osmium(VIII) oxide; dihydrogen peroxide; <i>tert</i>-butyl alcohol | ||
With dihydrogen peroxide; vanadia; <i>tert</i>-butyl alcohol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water; nickel at 70℃; Hydrogenation; | ||
With ethanol; platinum at 70℃; Hydrogenation; | ||
With lithium aluminium tetrahydride; diethyl ether |
With ethanol; sodium | ||
With sodium tetrahydroborate | ||
With lithium aluminium tetrahydride In diethyl ether for 2h; Heating; | ||
With hydrogen In ethanol at 20℃; for 4h; | XXVI.1 XXVI .1 2-Methyl-butane-2,3-diol3-Hydroxy-3-methyl-2-butanon (5 ml) was dissolved in ethanol (20 ml). PtO2 (100 mg) was added and the mixture was hydrogenated at room temperature for 4h and 3 bar.The mixture was concentrated in vacuo.Yield: 3.87 g | |
With hydrogen In ethanol at 20℃; for 4h; | XXVI.1 XXVI.1 2-Methyl-butane-2,3-diol 3-Hydroxy-3-methyl-2-butanon (5 ml) was dissolved in ethanol (20 ml). PtO2 (100 mg) was added and the mixture was hydrogenated at room temperature for 4 h and 3 bar. The mixture was concentrated in vacuo. Yield: 3.87 g | |
With sodium tetrahydroborate In water; acetonitrile at 5 - 23℃; for 3h; | 1 25 parts of the compound represented by the formula (I-1-a) and 125 parts of acetonitrile were added and stirred at 23 ° C. for 30 minutes.The obtained mixed solution was cooled to 5 ° C.,A mixed aqueous solution of 3.24 parts of sodium borohydride and 48.62 parts of ion exchanged water was added dropwise over 1 hour,The mixture was stirred at 5 ° C. for 2 hours and concentrated.420 parts of ethyl acetate and 170 parts of ion-exchanged water were charged in the obtained concentrated residue,The mixture was stirred at 23 ° C. for 30 minutes, allowed to stand and separated, and the organic layer was washed with water.170 parts of ion-exchanged water was charged in the recovered organic layer,The mixture was stirred at 23 ° C. for 30 minutes, allowed to stand and separated, and the organic layer was washed with water.This washing operation was repeated 5 times.By concentrating the recovered organic layer,To obtain 20.04 parts of a compound represented by the formula (I-1-b) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With iodine | ||
With aluminum oxide at 275℃; | ||
With hydrogenchloride at 100℃; Behandeln des Produktes mit Kali; |
With phosphorus pentoxide | ||
With hydrogen bromide | ||
With sulfuric acid | ||
With sulfuric acid beim Destillieren; | ||
With hydrogenchloride at 105℃; unter Druck; | ||
With copper-and cerium containing pumice stone-contact at 210℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With nitric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water; barium carbonate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide | ||
With silver(I) acetate Verseifen das Diacetat mit Aetzkali; | ||
With sodium hydroxide at 60℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; potassium iodide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With perchloric acid; sodium nitrite |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen In ethanol for 20h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trifluoroacetyl peroxide In dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine | ||
With pyridine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene for 6h; Ambient temperature; Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | In dichloromethane for 4h; Heating; | |
84% | In dichloromethane for 5h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium aluminium tetrahydride In tetrahydrofuran for 2.5h; Heating; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | In diethyl ether for 1.5h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium; Dess-Martin periodane; isopropyl alcohol Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 60 - 91℃; Isomerisierung; | ||
at 26℃; Isomerisierung; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 26℃; Isomerisierung; | ||
at 26℃; Isomerisierung; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water; lead(II) oxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 2,6-dimethylpyridine In benzene at -5℃; for 5h; Title compound not separated from byproducts.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 16% 2: 20% | With pyridine In tetrahydrofuran at 0℃; for 0.833333h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dihydrogen peroxide In water at 59.85℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With camphor-10-sulfonic acid In dichloromethane at 40℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 40 percent / m-CPBA / CH2Cl2 / 6 h 2: cerium ammonium nitrate / H2O / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 2: IF5 / 0.33 h / -20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diluted KOH-solution 2: diluted sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: methanol; HgO; BF3-etherate / 45 - 55 °C / Reagens 4: Trichloressigsaeure 2: diluted HCl 3: sodium; ethanol | ||
Multi-step reaction with 2 steps 1: acetic acid anhydride; HgO; boron fluoride etherate 2: sodium; ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33 4,4,4',4',5,5'-Hexamethyl-2,2'-bi-1,3,2-dioxaborolane Example 33 4,4,4',4',5,5'-Hexamethyl-2,2'-bi-1,3,2-dioxaborolane This diboronic ester is prepared following general procedure A using 2-methyl-2,3-butanediol. 1H-nmr (CDCl3, 200 MHz): δ 0.75-1.18 (multiplet, CH3 and CH). F.W.: calc. for C10H20B2O4=225.89, found (GCMS) m/z=226 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | In benzene byproducts: H2O; 1:2:2; azeotropic water removal; | |
94% | In benzene byproducts: H2O; 1:2:2; azeotropic water removal; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water determination of equilibrium constant (stability constant); 25°C;; not isolated, determination by change of pH;; | ||
In water determination of equilibrium constant (stability constant); 35°C;; not isolated, determination by change of pH;; | ||
In water determination of equilibrium constant (stability constant); 25°C;; not isolated, determination by change of pH;; |
In water determination of equilibrium constant (stability constant); 35°C;; not isolated, determination by change of pH;; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water determination of equilibrium constant (stability constant); 25°C;; not isolated, determination by change of pH;; | ||
In water determination of equilibrium constant (stability constant); 35°C;; not isolated, determination by change of pH;; | ||
In water determination of equilibrium constant (stability constant); 25°C;; not isolated, determination by change of pH;; |
In water determination of equilibrium constant (stability constant); 35°C;; not isolated, determination by change of pH;; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-methyl-2,3-butanediol With sodium hydride In tetrahydrofuran at 0℃; for 0.166667h; Stage #2: 4,6-dichloropyrimidine In tetrahydrofuran at 0℃; for 4h; Stage #3: methyl propargyl alcohol With sodium hydride In tetrahydrofuran at 20℃; for 3.5h; | 16 Reference Production Example 16; In 5 ml of tetrahydrofuran was suspended 0.24 g of sodium hydride (60% in oil), to which 0.4 ml of a solution containing 0.26 g of 2-methylbutan- 2,3-diol in tetrahydrofuran was added dropwise at 0°C, followed by stirring for 10 minutes. To this was added dropwise 0.4 ml of a solution containing 0.38 g of 4, 6-dichloropyrimidin in tetrahydrofuran, followed by stirring at 0°C for 4 hours. To this was added dropwise 0.4 ml of a solution containing 0.20 g of 2-butyn-1-ol and further added 0.12 g of sodium hydride (60% in oil), followed by stirring at room temperature for 3.5 hours. The reaction mix- ture was then poured into a saturated aqueous ammonium chloride solution, which was extracted three times with t-butyl methyl ether. The combined organic layers were washed with a saturated aqueous sodium chloride solu- tion, dried over anhydrous magnesium sulfate, and then concentrated. The residue was subjected to silica gel column chromatography to give 0.41 g of 4- (2-butynyloxy)-6- (2-hydroxy-1, 2-dimethylpropyloxy) pyrimidine. 4- (2-Butynyloxy)-6- (2-hydroxy-1, 2-dimethylpropyloxy) pyrimidine 'H-NMR : 1.26 (s, 6H), 1.30 (d, 3H), 1.87 (t, 3H), 2.45 (bs, 1H), 4.95 (q, 2H), 5.11 (q, 1H), 6.11 (s, 1H), 8.42 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-methyl-2,3-butanediol With sodium hydride In tetrahydrofuran at 0℃; for 0.166667h; Stage #2: 4,6-dichloropyrimidine In tetrahydrofuran at 0℃; for 4.5h; | 10 Reference Production Example 10; In 8 ml of tetrahydrofuran was suspended 0.41 g of sodium hydride (60% in oil), to which 0.6 ml of a solution containing 0.49 g of 2-methyl- butane-2,3-diol was added dropwise at 0°C, followed by stirring for 10 min- utes. To this was added dropwise 0.6 ml of tetrahydrofuran containing 0.69 g of 4, 6-dichloropyrimidine dissolved therein, followed by stirring at the same temperature for 4.5 hours. The reaction mixture was then poured into a saturated aqueous ammonium chloride solution, which was extracted three times with t-butyl methyl ether. The combined organic layers were washed with a saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate, and then concentrated. The residue was subjected to silica gel column chromatography to give 0.74 g of 4-chloro-6- (2-hydroxy-1, 2- dimethylpropyloxy) pyrimidine. 4-Chloro-6- (2-hydroxy-l, 2-dimethylpropyloxy) pyrimidine IH-NMR : 1.27 (s, 3H), 1.28 (s, 3H), 1.33 (d, 3H), 1.97 (s, 1H), 5.22 (q, 1H), 6.79 (s, 1H), 8.56 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 69% 2: 14% | With poly(3,4-ethylenedioxythiophene) In n-heptane Reflux; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In tetrahydrofuran at 5 - 23℃; for 0.0583333h; | 2 10 parts of the compound represented by the formula (I-1-b)50 parts of tetrahydrofuran and 9.11 parts of pyridine were added,Followed by stirring at 23 ° C. for 30 minutes. The obtained mixed solution was cooled to 5 ° C.,18.23 parts of the compound represented by the formula (I-10-a) was added,The temperature was raised to 23 ° C., further stirred at 23 ° C. for 3 hours, and then concentrated.275 parts of ethyl acetate and 84 parts of 5% hydrochloric acid were charged in the obtained concentrated residue,The mixture was stirred at 23 ° C. for 30 minutes, and the organic layer was washed by allowing to stand and partitioning.85 parts of ion-exchanged water was charged in the recovered organic layer, stirred at 23 ° C. for 30 minutes,The organic layer was washed with water by standing and separating. To the recovered organic layer,48 parts of 10% potassium carbonate aqueous solution were charged, stirred at 23 ° C. for 30 minutes,The organic layer was washed with water by standing and separating. To the recovered organic layer,85 parts of ion exchanged water, and the mixture was stirred at 23 ° C. for 30 minutes,The organic layer was washed with water by liquid separation. This washing operation was repeated 5 times.The recovered organic layer was concentrated to obtain 14.49 parts of a compound represented by the formula (I-10-b). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: pyridine / tetrahydrofuran / 0.06 h / 5 - 23 °C 2: pyridine / tetrahydrofuran / 6.5 h / 23 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / chloroform / 18 h / 230 °C 2: pyridine / tetrahydrofuran / 6.5 h / 23 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In chloroform at 230℃; for 18h; | 1 10 parts of the compound represented by the formula (I-1-b)13.15 parts of the compound represented by the formula (I-1-c) and 45 parts of chloroform were added and stirred at 23 ° C. for 30 minutes. The obtained mixed solution was cooled to 5 ° C.,11.39 parts of pyridine and 27.61 parts of the compound represented by the formula (I-1-d) were added, the temperature was raised to 23 ° C. and further stirred at 23 ° C. for 18 hours.To the obtained reaction product, 110 parts of chloroform and 85 parts of 5% hydrochloric acid were charged,The mixture was stirred at 23 ° C. for 30 minutes, and the organic layer was washed by allowing to stand and partitioning.85 parts of ion-exchanged water was charged in the recovered organic layer, stirred at 23 ° C. for 30 minutes,The organic layer was washed with water by standing and separating. To the recovered organic layer,And 67 parts of a 10% potassium carbonate aqueous solution were charged and stirred at 23 ° C. for 30 minutes,The organic layer was washed with water by standing and separating. To the recovered organic layer,85 parts of ion exchanged water, and the mixture was stirred at 23 ° C. for 30 minutes,The organic layer was washed with water by liquid separation. Such a water washing operation was repeated 5 times. The collected organic layer was concentrated.The concentrated mass thus obtained was applied to a column (Kanto Chemical Co., Ltd. Silica gel 60 N (spherical, neutral)100 - 210 μm Developing solvent:N-heptane / ethyl acetate = 1/1) to obtain 17.32 parts of a compound represented by the formula (I-1-e). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With DARCO Charcoal supported palladium In dibutyl ether at 70℃; for 20h; Sealed tube; Glovebox; Inert atmosphere; chemoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | In tetrahydrofuran; diethyl ether at -78℃; Schlenk technique; Inert atmosphere; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56 mg | With bis(N,N-dimethylformamide)dichloridodioxidomolybdenum(VI); toluene-4-sulfonic acid In N,N-dimethyl acetamide at 180℃; for 0.5h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56 mg | With bis(N,N-dimethylformamide)dichloridodioxidomolybdenum(VI); toluene-4-sulfonic acid In N,N-dimethyl acetamide at 180℃; for 0.5h; Microwave irradiation; |
[ 41902-42-5 ]
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