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[ CAS No. 5436-21-5 ] {[proInfo.proName]}

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Chemical Structure| 5436-21-5
Chemical Structure| 5436-21-5
Structure of 5436-21-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5436-21-5 ]

CAS No. :5436-21-5 MDL No. :MFCD00008789
Formula : C6H12O3 Boiling Point : -
Linear Structure Formula :CH3COCH2CH(OCH3)2 InChI Key :PJCCSZUMZMCWSX-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :228548
Synonyms :
Chemical Name :4,4-Dimethoxybutan-2-one

Calculated chemistry of [ 5436-21-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.33
TPSA : 35.53 ?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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.24
Solubility : 76.4 mg/ml ; 0.578 mol/l
Class : Very soluble
Log S (Ali) : -0.04
Solubility : 121.0 mg/ml ; 0.916 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.89
Solubility : 17.0 mg/ml ; 0.129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 5436-21-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1989
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 5436-21-5 ]

* 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 [ 5436-21-5 ]

[ 5436-21-5 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 5436-21-5 ]
  • [ 60-34-4 ]
  • [ 694-31-5 ]
  • 2
  • [ 5436-21-5 ]
  • [ 1450-93-7 ]
  • [ 6558-66-3 ]
  • 3
  • [ 5436-21-5 ]
  • [ 60-34-4 ]
  • [ 694-48-4 ]
  • [ 694-31-5 ]
YieldReaction ConditionsOperation in experiment
Example 30:; N-[6-(2,5-Dimethyl-2H-pyrazol-3-yl)-2,4-dioxo-7-trifluoroinethyl-l,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide; Synthesis of l,3-dimethyl-5-tributylstannanyl-lH-pyrazole; 1,3-Dimethyl-lH-pyrazole + 1,5-Dimethyl-lH-pyrazole (Butler, D. E.; Alexander, S. M. J. Org. Chem. 1972, 37(2), 215-220); Methylhydrazine (4.25 mL, 80 mmol) was added to 4,4-dimethoxy-2-butanone (10.63 mL, 80 mmol) with keeping the temperature below 25 0C and the mixture was stirred at r.t. for 16 h. The mixture was poured in aq HCl (6N, 16 mL, 1.2 equiv) with stirring. The MeOH was removed in vacuo and then 50% aqueous NaOH was added until the pH was basic. The mixture was extracted with diethyl ether (3 times). The organic phases were combined, dried (Na2SO4) and concentrated in vacuo to afford a mixture of 1,3 - dimethyl- lH-pyrazole and 1,5-dimethyl-lH-pyrazole (4: 1 NMR ratio) (7.32 g, 95%) as a yellow syrup which was used in the next step without further purification.
  • 4
  • [ 5436-21-5 ]
  • [ 6994-25-8 ]
  • [ 62908-85-4 ]
YieldReaction ConditionsOperation in experiment
A mixture of ethyl 3-amino-4-pyrazolecarboxylate (1.0 g, 6.4 mmol) and acetylacetaldehyde dimethyl acetal (1.7 g, 13 mmol) in toluene (5 mL) was heated at reflux overnight. The resulting mixture was cooled and purified by flash chromatography (hexane /ethyl acetate) to obtain 0.7 g of the ester. The ester was then dissolved in a mixture of methanol and water (1/1, 10 mL) and sodium hydroxide (0.7 g) and heated at reflux overnight. The reaction mixture was cooled, neutralized with an aqueous solution of hydrochloric acid (6 M) to pH 7 and extracted with ethyl acetate. The organic layer was separated, washed with brine, dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure to afford 5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid without further purifications.
  • 5
  • [ 5436-21-5 ]
  • [ 6994-25-8 ]
  • [ 1016505-59-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; at 60.0℃; for 0.25h; A mixture of ethyl 3-amino-4-pyrazolecarboxylate (250 mg), acetylacetaldehyde dimethyl acetale (200 μL) and concentrated hydrochloric acid (0.5 mL) was heated at 60 C. for 15 minutes. The resulting mixture was cooled and the solid which crashed out was collected by filtration, washed with ethyl acetate and dried in a vacuum oven to give 200 mg of 7-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
  • 6
  • [ 141-86-6 ]
  • [ 5436-21-5 ]
  • [ 15992-83-3 ]
  • 8
  • [ 5436-21-5 ]
  • [ 108290-86-4 ]
  • ethyl 2-methylpyrrolo[1,2-a]pyrimidine-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
17.7% With acetic acid; at 110℃; for 1h; [00560] To a mixture of ethyl 2-amino- lH-pyrrole-3 -carboxylate (308 mg, 2.0 mmol) in AcOH (10 mL) was added 4,4-dimethoxybutan-2-one (316 mg, 2.4 mmol) at 110 C. The solution was stirred at 110 C for 1 h, cooled to RT and concentrated in vacuo. The resulting residue was purified by silica gel column (EA) to afford ethyl 2-methylpyrrolo[l,2- a]pyrimidine-8-carboxylate (72 mg, 17.7%) as a red solid. NMR (500 MHz, CDC13): delta 8.14(d, J= 7.5 Hz, 1H), 7.34 (d, J= 3.0 Hz, 1H), 7.05 (d, J= 3.5 Hz, 1H), 6.63(d, J= 7.5, 1H), 4.41(q, J= 7.0 Hz, 2H), 2.65 (s, 3H), 1.42 (t, J= 7.0 Hz, 3H).
  • 9
  • [ 5436-21-5 ]
  • [ 57508-48-2 ]
  • [ 70959-85-2 ]
YieldReaction ConditionsOperation in experiment
70.5% In acetonitrile; for 24h;Reflux; 8.33 g (0.05 mol) of <strong>[57508-48-2]ethoxycarbonylmethylcarbamidine hydrochloride</strong> and1,1-Dimethoxy-3-butanone7.4 ml (0.05 mole) were heated and stirred together with 100 ml of acetonitrile under reflux for 24 hours. The reaction solution was cooled to room temperature and concentrated under a reduced pressure of 4 kPa.30 g of water, 30 g of ethyl acetate and 2.5 g (0.025 mol) of 37% hydrochloric acid were added to the residue, and the aqueous layer was separated after stirring. The aqueous layer was slowly added to 88.8 g (0.10 mol) of a 15.5% potassium carbonate aqueous solution.The precipitated crystals were filtered and washed twice with 50 g of water.The wet crystals were dried under reduced pressure of 4 kPa at 60 C. to obtain 6.35 g of light brown crystals (corresponding to a yield of 70.5%).DryThe purity of ethyl 2-amino-6-methyl nicotinate was 93.4%The purity of methyl 2-amino-6-methyl nicotinate was 2.5%.Considering purity, 2-amino-6-methyl nicotinic acid esterThe yield was 67.6%.
59.3% 2-Ethoxycarbonylacetamidine hydrochloride (833 mg) was added to 1,8-diazabicyclo[5,4,0]-7-undecene (1.49 mL) dissolved in acetonitrile (10 mL) and the mixture was stirred at room temperature for 20 minutes. Further 1,1-dimethoxy-3-butanone (0.74 mL) and 1,8-diazabicyclo[5,4,0]-7-undecene (0.75 mL) was added, and the mixture was heated and stirred at 80 C for 5 hours. After cooling the reaction solution to room temperature, water was added and the mixture was extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The obtained residue was purified by flash silica gel column chromatography (gradient of hexane: ethyl acetate = 9: 1 ? 2: 3) and 537 mg (yield: 59.3%) of ethyl 2-amino-6-methyl nicotinate was obtained. When purity analysis was carried out by liquid chromatography, the purity was as high as 99.9%.
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