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Chemical Structure| 4704-94-3 Chemical Structure| 4704-94-3

Structure of 4704-94-3

Chemical Structure| 4704-94-3

2-(Hydroxymethyl)propane-1,3-diol

CAS No.: 4704-94-3

4.5 *For Research Use Only !

Cat. No.: A169153 Purity: 97%

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Product Details of [ 4704-94-3 ]

CAS No. :4704-94-3
Formula : C4H10O3
M.W : 106.12
SMILES Code : OCC(CO)CO
MDL No. :MFCD00192217
InChI Key :SFRDXVJWXWOTEW-UHFFFAOYSA-N
Pubchem ID :78432

Safety of [ 4704-94-3 ]

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

Computational Chemistry of [ 4704-94-3 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

60.69 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.72
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-1.57
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-1.42
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-1.06
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.65
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.8

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

0.69
Solubility 519.0 mg/ml ; 4.89 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

0.8
Solubility 675.0 mg/ml ; 6.36 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.65
Solubility 475.0 mg/ml ; 4.48 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-8.06 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.0

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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