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[ CAS No. 4704-94-3 ] {[proInfo.proName]}

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Chemical Structure| 4704-94-3
Chemical Structure| 4704-94-3
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Quality Control of [ 4704-94-3 ]

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Product Details of [ 4704-94-3 ]

CAS No. :4704-94-3 MDL No. :MFCD00192217
Formula : C4H10O3 Boiling Point : No data available
Linear Structure Formula :(HOCH2)2CHCH2OH InChI Key :SFRDXVJWXWOTEW-UHFFFAOYSA-N
M.W : 106.12 Pubchem ID :78432
Synonyms :

Calculated chemistry of [ 4704-94-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 24.83
TPSA : 60.69 ?2

Pharmacokinetics

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) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : -1.57
Log Po/w (WLOGP) : -1.42
Log Po/w (MLOGP) : -1.06
Log Po/w (SILICOS-IT) : -0.65
Consensus Log Po/w : -0.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.69
Solubility : 519.0 mg/ml ; 4.89 mol/l
Class : Highly soluble
Log S (Ali) : 0.8
Solubility : 675.0 mg/ml ; 6.36 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.65
Solubility : 475.0 mg/ml ; 4.48 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4704-94-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4704-94-3 ]

* 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 [ 4704-94-3 ]

[ 4704-94-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4704-94-3 ]
  • [ 77-76-9 ]
  • [ 4728-12-5 ]
YieldReaction ConditionsOperation in experiment
99% With toluene-4-sulfonic acid; at 20℃; (2, 2-Dimethyl-fl, 3] dioxan- 5 -yl) -methanol[0682] A solution of 2,2-dimethoxypropane (5.88 g, 56.5 mmol), 2-methyl- propane-l,3-diol (5.0 g, 47 mmol), and PTSA monohydrate (0.48 g, 2.3 mmol) in THF (100 mL) was stirred O/N at rt. The mixture was concentrated in vacuo to give the title compound as a colorless liquid: yield 6.87 g (99percent).[0683] 1H NMR (400 MHz, CDCl3) delta (ppm): 4.03 (dd, J= 11.7, 3.5 Hz, 2H), 3.84- 3.73 (m, 4H), 2.49-2.39 (m, IH), 1.90-1.80 (m, IH), 1.45 (s, 3H), 1.40 (s, 3H).
95% To tetrahydrofuran suspension (150 ml) of 13 (4.90 g, 46.17 mmol), acetone dimethyl acetal (6.56 ml, 53.54 mmol) and toluene sulfonic acid hydrate (0.26 g, 1.39 mmol) were added while shaking at room temperature, and stirred for 3 hours at room temperature. The reaction mixture was added triethylamine (3 ml), and evaporated to dryness under reduced pressure. The residue was purified by silica gel column chromatography (solvent: chloroform/methanol = 10/1), to obtain 14 (6.38 g, 95percent) of oily colorless substance. APCI-MS m/z 147[M+H]+
91% With toluene-4-sulfonic acid; In tetrahydrofuran; at 20℃; for 2h; To a 100 mL round bottomed flask equipped with a magnetic stir bar containing THF (75 mL) was placed a (4 g, 38 mmol, 1 equiv). To this solution was added b (4.5 g, 43 mmol, 1.15 equiv), PTSA (0.2 g, 1.1 mmol, 0.03 equiv) and the reaction was allowed to stir at room temperature for 2 h. After the reaction was complete, solvent was removed in vacuo. The residue was purified over silica gel. Product eluted out in 60percent EtOAc:Hexanes mixture in a gradient elution on a Combiflash purification system. Isolated 86 (5 g, 91percent) as a colorless oil. MS: [M+H]+: 147.
73% With toluene-4-sulfonic acid; at 20℃; for 51h; Example 25 1 -(3 -(3 -hvdroxy-2-(hvdroxymethyl)propoxy)-4-methyl- 1 -phenyl- 1 H-pyrazol-5-yl)-3 -(2- phenyl-8-(trifluoromethyl)imidazo[ 1 ,2-a]pyridin-3-yl)urea [00651] Step A: Preparation of (2,2-dimethyl-l,3-dioxan-5-yl)methanol: To a suspension of 2-(hydroxymethyl)propane-l,3-diol (5.0 g, 47.1 mmol) in THF (100 mL) was added pTsOH (269 mg, 1.41 mmol) followed by 2,2-dimethoxypropane (6.72 mL, 54.7 mmol). The solution was stirred for 3 hours at ambient temperature then treated with pTsOH (200 mg) and stirred at ambient temperature for 48 hours. Triethylamine (3 mL) was added and the mixture concentrated under vacuum. The residue was purified silica column chromatography eluting with 5percent MeOH/DCM to afford (2,2-dimethyl-l,3-dioxan-5- yl)methanol (5.04 g, 73percent yield) as a colorless liquid. 1H NMR (CDC13) delta 4.02 (dd, J = 12.0, 4.1 Hz, 2H), 3.74-3.80 (m, 4H), 1.90 (t, J= 5.1 Hz, 1H), 1.78-1.88 (m, 1H), 1.45 (s, 3H), 1.40 (s, 3H) ppm.
44% With toluene-4-sulfonic acid; In tetrahydrofuran; at 20℃; for 60h; 2-(Hydroxymethyl)-1 ,3-propanediol (1.0 g, 9.4 mmol), 2,2-bis(methyloxy)propane (2.3 ml_, 18.8 mmol) and p-toluenesulfonic acid monohydrate (0.09 g, 0.5 mmol) were <n="69"/>dissolved in THF and stirred for -60 h. To the solution was added triethyl amine (1.0 ml.) and the solvent was evaporated. Purification was accomplished by column chromatography (CH2CI2: MeOH) to afford the title compound (0.6 g, 44percent) as a oil. 1H NMR (400 MHz, DMSOd6): delta ppm 4.52 (t, 1 H), 3.80 (dd, 2 H), 3.59 (dd, 2 H), 3.36 (dd, 2 H), 1.63 - 1.72 (m, 1 H), 1.28 (d, 6 H).
With toluene-4-sulfonic acid; In tetrahydrofuran; at 20℃; for 18h; EXAMPLE 37 (2,2-Dimethyl-1 ,3-dioxan-5-yl)methanol; To a mixture of 2-(hydroxymethylpropane-1 ,3-diol (0.953 g) in THF (5 mL) was added 2,2- dimethoxypropane (1.28 mL) and p-toluenesulfonic acid monohydrate (0.053 g). The mixture was stirred at room temperature for 18 hours. Triethyl amine (0.028 g) was added and the mixture was concentrated under reduced pressure. The residue was chromatographed on silica gel (100 mL) using 10percent methanol in methylene chloride as eluent to give 0.963 g of the title compound: 1H NMR (CDCI3) delta 1.39 (s, 3 H), 1.44 (s, 3 H), 1.57 (m, 1 H), 1.83 (m, 1 H), 3.75 (m, 4 H), 4.01 (dd, 2 H).
With toluene-4-sulfonic acid; In N,N-dimethyl-formamide; for 24h; Example 3 Synthesis of (2,2-dimethyl-[l,3]dioxan-5-yl)-methanol3-1 3-2Triol 3-1 (1 eq.) was dissolved in DMF at a concentration of approximately 0.5 M and 2,2-dimethoxypropane (1.16 eq.) and p-toluenesulfonic acid monohydrate (0.03 eq.) were added. The solution was stirred for one or more days, and was quenched with TEA (0.5 eq.). As much solvent as possible was removed in vacuo and the remainder was purified by distillation under vacuum.
With toluene-4-sulfonic acid; In N,N-dimethyl-formamide; for 24h; Example 17; (2,2-dimethyl- [ 1 ,3] dioxan-5-yl)-methanol; 17-1 17-2Triol 17-1 (1 eq.) was dissolved in DMF at a concentration of approximately 0.5 M and 2,2-dimethoxypropane (1.16 eq.) and p-toluenesulfonic acid monohydrate (0.03 eq.) were added. The solution was stirred for one or more days, and was quenched with TEA (0.5 eq.). As much solvent as possible was removed in vacuo and 17-2 was purified by distillation under vacuum.
With toluene-4-sulfonic acid; In tetrahydrofuran; at 20℃; for 4h; To a solution of 2-(hydroxymethyl)propane-l,3-diol (1 g) in THF (20 mL) were added 2,2-dimethoxypropane (1.344 mL) and para-toluenesulfonic acid monohydrate (0.054 g). The reaction mixture was stirred at room temperature for 4 hours, treated with TEA and concentrated. The concentrate was purified by flash chromatography (Analogix SF25chi40g with 20-30percent ethyl acetate/hexanes). MS (ESI) m/z 147.0 (M+l)+.
With toluene-4-sulfonic acid; In tetrahydrofuran; at 20℃; for 4h; 24.1. (2,2-dimethyl-[1,3]dioxan-5-yl)-methanol To a mixture of 2-hydroxymethylpropane-1,3-diol (200 mg) in THF (1 ml) was added 2,2-dimethoxypropane (0.278 ml) and p-toluenesulfonic acid monohydrate (11 mg). The mixture was stirred at RT for 4 h. NEt3 (262 mul) was added and the mixture was stirred for further 15 min. The solvent was removed and the residue was purified by CC (DCM to DCM/MeOH 95/5) to afford 220 mg of the desired compound. 1H-NMR (CDCl3): 4.07 (d, 1H); 4.02 (d, 1H); 3.82 (d, 1H); 3.79 (m, 3H); 1.87 (m, 1H); 1.47 (s, 3H); 1.43 (s, 3H).
With toluene-4-sulfonic acid; In tetrahydrofuran; at 20℃; for 4h; Example 24: 4-((S)-4-carboxy-2-[6-(3-hydroxy-2-hydroxymethyl-propoxy)-2-phenyl-pyrimidine-4-carbonyl]-amino}-butyryl)-piperazine-1-carboxylic acid ethyl ester; 24.1. (2,2-dimethyl-[1,3]dioxan-5-yl)-methanol; To a mixture of 2-hydroxymethylpropane-1,3-diol (200 mg) in THF (1 ml) was added 2,2-dimethoxypropane (0.278 ml) and p-toluenesulfonic acid monohydrate (11 mg). The mixture was stirred at RT for 4 h. NEt3 (262 mul) was added and the mixture was stirred for further 15 min. The solvent was removed and the residue was purified by CC (DCM to DCM/MeOH 95/5) to afford 220 mg of the desired compound. 1H-NMR (CDCl3): 4.07 (d, 1H); 4.02 (d, 1H); 3.82 (d, 1H); 3.79 (m, 3H); 1.87 (m, 1H); 1.47 (s, 3H); 1.43 (s, 3H).
To a solution of 2-(hydroxymethyl)-1 ,3-propanediol (2.0 g, 18.8 mmol) in THF (40 ml.) were added 2,2-bis(methyloxy)propane (2.70 ml_, 21.7 mmol) and toluenesulfonic acid monohydrate (107 mg, 0.56 mmol). After stirring overnight at rt, additional 2,2- bis(methyloxy)propane (2.70 ml_, 21.7 mmol) was added and the reaction was stirred overnight. The reaction was neutralized with triethylamine (2 ml_), the solvent was removed and the crude material was purified via silica gel chromatography to give 2.51 g of the title compound. 1H NMR (DMSOd6) delta 4.49 (t, 1 H), 3.77 (dd, 2 H), 3.46 - 3.62 (m, 2 H), 3.33 (t, 2 H), 1.57 - 1.73 (m, 1 H), 1.25 (d, 6 H)

  • 2
  • [ 4704-94-3 ]
  • [ 67-64-1 ]
  • [ 4728-12-5 ]
YieldReaction ConditionsOperation in experiment
85.8% A mixture of 2-(hydroxymethyl)-1,3-propanediol (4.09 g, 38.5 mmol), acetone (130 ml, 1768 mmol) and 70percent perchloric acid (1.37 g, 9.55 mmol) was stirred at room temperature for 21 hours. After the pH of the reaction mixture was adjusted with concentrated aqueous ammonia to 9, the reaction mixture was concentrated. The residue was purified by silica gel column chromatography (silica gel: 100 g, elution solvent: heptane, heptane/ethyl acetate=1/3) to obtain the title compound (4.83 g, yield: 85.8percent) as a colorless oil. 1H NMR(400 MHz, DMSO-d6) deltappm; 1.29(3H, s), 1.30(3H, s), 1.64-1.74(1H, m), 3.35-3.41(2H, m), 3.61(2H, dd, J=7, 12 Hz), 3.82(2H, dd, J=4, 12 Hz), 4.54(1H, t, J=5 Hz).
85.8% With perchloric acid; In water; at 20℃; for 21h; A mixture of 2-(hydroxymethyl)-1,3-propanediol (4.09 g, 38.5 mmol), acetone (130 ml, 1.768 mmol) and 70percent perchloric acid (1.37 g, 9.55 mmol) was stirred for 21 hours at room temperature. The reaction mixture was concentrated after adjusting to pH 9 with concentrated ammonia. The residue was purified by silica gel column chromatography (silica gel: 100 g, elution solvent: heptane, heptane/ethyl acetate = 1/3) to obtain the target compound (4.83 g, yield: 85.8percent) as a colorless oily substance. 1H-NMR (400 MHz, DMSO-d6) deltappm: 1.29 (3H,s), 1.30 (3H,s), 1.64-1.74 (1H,m), 3.35-3.41 (2H,m), 3.61 (2H,dd,J=7,12 Hz), 3.82 (2H,dd,J=4,12 Hz), 4.54 (1H,t,J=5 Hz)
85.8% With perchloric acid; In water; at 20℃; for 21h; (Production Example 1) (2,2-dimethyl-1,3-dioxan-5-yl)methanol [Show Image] A mixture of 2-(hydroxymethyl)-1,3-propanediol (4.09 g, 38.5 mmol), acetone (130 ml, 1768 mmol) and 70percent perchloric acid (1.37 g, 9.55 mmol) was stirred for 21 hours at room temperature. The pH of the reaction mixture was adjusted to 9 with concentrated aqueous ammonia and the reaction mixture was concentrated. The residue was purified by silica gel column chromatography (silica gel: 100 g, elution solvent: heptane, heptane/ethyl acetate= 1/3) to produce the title compound (4.83 g, yield: 85.8percent) as a colorless oil. 1H NMR (400 MHz, DMSO-d6) delta ppm; 1.29 (3H, s), 1.30 (3H, s), 1.64-1.74 (1H, m), 3.35-3.41 (2H, m), 3.61 (2H, dd, J=7, 12Hz), 3.82 (2H, dd, J=4, 12Hz), 4.54 (1H, t, J=5Hz).
85.8% perchloric acid; In water; at 20℃; for 21h; (1 ) (2.2-Dimethyl-1.3-dioxan-5-vpimethanolA mixture of 2-(hydroxymethyl)-1 ,3-propanedior(4.09 g, 38.5 mmol), acetone (130 ml, 1768 mmol), and 70percent perchloric acid (1.37 g, 9.55 mmol) was stirred at room temperature for 21 hours. A pH of the reaction mixture was adjusted to 9 using concentrated ammonia water, and then subjected to concentration. The residue was purified by silica gel column chromatography (silica gel: 100 g, eluent: heptane, heptane / ethyl acetate = 1 / 3), whereby the title compound (4.83 g, percentage yield 85.8percent) was obtained as a colorless oil. 1H-NMR (400 MHz, DMSO-d6) delta ppm: 1.29 (3H, s), 1.30 (3H, s), 1.64-1.74 (1 H, m), 3.35-3.41 (2H1 m), 3.61 (2H, dd, J = 7, 12 Hz), 3.82 (2H, dd, J = 4, 12 Hz), 4.54 (1 H, t, J = 5 Hz).
To a solution of 2-hydroxymethyl-1,3-propanediol (20 g,189 mmol) in dry acetone (600 ml) freshly annealed molecularsieves (4A) and p-toluenesulfonic acid monohydrate (2 g,10.5 mmol) were added. Reaction mixture was stirred overnightat room temperature. Mixture was filtered over kieselguhr. Tothe filtrate DOWEX (D1 OH-, 7 g) was added and the mixture washeated to 40 C and stirred for 30 min. Suspension was filtered overfrit (S3) and Et3N (0.5 ml) was added to the filtrate for stabilization.Solvent was evaporated in vacuo and obtained crude material wasdried under vacuum. Crude product 24 was obtained as colourlessoil and used in the next reaction step without purification. Reactionwas monitored by TLC.

  • 3
  • [ 51792-34-8 ]
  • [ 4704-94-3 ]
  • (3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl)methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; In toluene; at 85℃; for 72h; 10678] For the synthesis of the compounds, the ProDOTOH ((3,4-dihydro-2H-thieno[3,4-b] [1 ,4]dioxepin-3-yl)methanol hydroxylated precursor was obtained by transetherification of <strong>[51792-34-8]3,4-dimethoxythiophene</strong> with 2-(hy- droxymethyl) -propane-i ,3-diol in toluene in the presence ofcatalytic quantity ofp-toluenesulfonic acid.
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