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[ CAS No. 4502-00-5 ] {[proInfo.proName]}

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Chemical Structure| 4502-00-5
Chemical Structure| 4502-00-5
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Product Details of [ 4502-00-5 ]

CAS No. :4502-00-5 MDL No. :MFCD00064193
Formula : C6H9NaO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IXFAZKRLPPMQEO-UHFFFAOYSA-M
M.W : 152.12 Pubchem ID :4137900
Synonyms :

Safety of [ 4502-00-5 ]

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

Application In Synthesis of [ 4502-00-5 ]

* 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 [ 4502-00-5 ]

[ 4502-00-5 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 289-95-2 ]
  • [ 4502-00-5 ]
  • 4-Isovalerylpyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With ammonium persulfate; sulfuric acid; silver nitrate In dichloromethane; water at 40℃; for 3h;
  • 2
  • [ 29181-50-8 ]
  • [ 4502-00-5 ]
  • [ 143427-71-8 ]
  • 3
  • [ 29181-50-8 ]
  • [ 4502-00-5 ]
  • [ 143427-71-8 ]
  • [ 143427-67-2 ]
  • 4
  • [ 13481-25-9 ]
  • [ 4502-00-5 ]
  • [ 155806-73-8 ]
YieldReaction ConditionsOperation in experiment
73% With ammonium persulfate; sulfuric acid; silver nitrate In dichloromethane; water at 40℃; for 1h;
  • 5
  • [ 3796-24-5 ]
  • [ 4502-00-5 ]
  • 4-(Trifluoromethyl)-2-isovalerylpyridine [ No CAS ]
  • 6
  • [ 4502-00-5 ]
  • [ 20312-37-2 ]
YieldReaction ConditionsOperation in experiment
82% With phosphate buffer; D-glucose; 2-hydroxyethanethiol; sodium chloride In ethanol; water; toluene at 30℃; for 24h;
  • 7
  • [ 4502-00-5 ]
  • [ 42839-04-3 ]
  • 6-Cyano-4-isovalerylpyrimidine [ No CAS ]
  • 8
  • [ 4502-00-5 ]
  • [ 40790-22-5 ]
  • 2-isopentyl-6-isovalerylpyrazine [ No CAS ]
  • 2-isopentyl-5-isovalerylpyrazine [ No CAS ]
  • 2-isopentyl-3-isovalerylpyrazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ammonium peroxydisulfate; silver(I) nitrite; sulfuric acid In dichloromethane at 40℃; for 1h;
With ammonium peroxydisulfate; silver(I) nitrite; sulfuric acid In dichloromethane at 40℃; for 1h; Title compound not separated from byproducts;
  • 9
  • [ 4502-00-5 ]
  • [ 13704-09-1 ]
  • [ 215311-47-0 ]
YieldReaction ConditionsOperation in experiment
78% With oxalyl dichloride; triethylamine;N,N-dimethyl-formamide; In dichloromethane; at 10 - 20℃; Disperse 50 g (0,329 mole) of methyl-4-oxo-2 sodium pentanoate in 900 ml of CH2Cl2 containing epsilonDMF. Add dropwise 28.7 ml (0.329 mole) of oxalyl chloride. At the end of addition, stir for 30 minutes at room temperature. Cool to +10 C. and add 56.4 g (0.313 M) of compound b) solubilized in 300 ml of CH2Cl2 Then add 57.3 ml (0.411 mole) of triethylamine diluted in 200 ml of CH2Cl2. Stir for one night at room temperature. Wash with HCl N, then NaHCO3. Dry, evaporate. Purify by flash chromatography on 800 g of silica (eluant: heptane:AcOEt; 95:5). Recover 71 g of oil (78%). RMN (CDCl3): delta 7.5 (5H, m, H(Ar); 6 (1H, s,-O-CH-CO2Et); 4.2 (2H, m, OCH2-CH3); 2.8 (2H, d, -CH2-COCO); 2.3 (1H, m, CH-(CH3)2); 1.25 (3H, t, OCH2-CH3); 1 (6H, d, (CH3)2CH).
  • 10
  • [ 4502-00-5 ]
  • [ 816-66-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; water; In tert-butyl methyl ether; at 0℃; Example 16 33. N-toluenesulfonyl-a-dehydroleucine.; 4-methyl-2-oxopentanoic acid, sodium salt (5.0 g, 32.9 mmol) was slurried in MTBE (25 mL) and cooled to 0 C, then HCl (12.1 N, 3.0 mL) was added. The resulting biphasic was warmed to rt, then saturated with Na(at)S04. The inorganic solids were filtered and washed with MTBE (25 mL). The combined organics were stripped to give a light-yellow oil. This oil was dissolved in toluene (35 mL) and diethyleneglycol diethyl ether (5 mL) and p-toluenesulfonamide (4.5 g, 26.3 mmol) then methanesulfonic acid (0.17 mL, 2.6 mmol) were added. The resulting mixture was heated at reflux with Dean-Stark removal of water for 24h, then cooled to 5 C. The resulting solids were mixed with EtOAc (75 mL) and NaHC03 (4.2 g) in water (100 mL), until all materials dissolved. The aqueous was separated, and the organics were washed with NaHC03 (0.50 g) in water (20 mL). The combined aqueous layer was then washed with EtOAc (25 mL). The aqueous layer was cooled to 0 C, then treated with HCl (12.1 N, 5.0 mL). The resulting oil was extracted into EtOAc (2 x 50 mL), then stripped to give a solid, a 10: mixture of olefin isomers by 1H-NMR analysis The solids were then recrystallized from toluene/ hexanes to give 4.2 g of white solid (57% yield), as a single isomer. mp 166.5-167.5 C. ¹H-NMR (400 MHz, CD3OD) d 7.69 (d, 2H, 20.8 Hz), 7.32 (d, 2H, 20.0 Hz), 6.56 (d, 1H, 26.9 Hz), 2.86-2.93 (m, 1H), 2.40 (s, 3H), 0.95 (d, 6H, 16.6 Hz); ¹3C NMR (100 MHz, CD30D) 166.3,149.7, 143.4,137.3, 128.9,127.1, 123.5,27.3, 20.6,20.1 ppm. HRMS calcd for C13H16N04S (M-H) : 282.0800, Found: 282.0805.
With hydrogenchloride; In water;pH 6.5; In a 2000 mL three-necked flask with mechanical agitation,308 g (2.0 mol) of isoe-butyl heptene was introduced at room temperature,20% sodium hydroxide 800 g (4.0 mol, water 400 g, methanol 240 g)Stir into a homogeneous slurry;In a microchannel reactor with model MR260(Material: silicon carbide; manufacturers: the Netherlands Chemtrix BV; with a preheat plate, plate 3, quenching plate 1Block, microchannel aperture: 2 x 2 mm),The reactor was heated with a heat-conducting oil at 200 C,The above-mentioned mixed slurry of isoeobenzylhydantoin and 20% sodium hydroxide was injected into the microchannel reactor of MR260 with an advection pump,Control reaction pressure 0.2MPa (gauge pressure),The reaction temperature is 120 to 125 C,Feeding time of about 20 minutes,After feeding,The material in the plate is extruded with nitrogen,Control reaction time 12 to 15 minutes;Reaction solution detection,Maximum impurity peak 0.9%Total impurity peak 2.1%.The reaction solution was cooled to room temperature,Add 300mL toluene extraction 1 times,Layered.Water layer detection maximum impurity peak 0.8%Total impurity peak 1.8%.The above aqueous layer was adjusted to pH 6.5 with 545 mL of 35% hydrochloric acid (6.02 mol)The crude alpha-leucine solution was extracted with 300 mL of cyclohexane at room temperature once,The maximum impurity peak of the high purity alpha-keto leucine solution was 0.2%Total impurity peak 0.6%.The above high purity alpha-keto leucine solution was rapidly added with 490 g (1.76 mol) of a 40% CaCl2 solution,Precipitation of a large number of white alpha-keto leucine calcium,filter,To obtain crude alpha-leucine calcium (wet content of about 30%),Maximum impurity peak 0.15%Total impurity peaks 0.45%.Above the alpha-keto leucine calcium crude plus 2500mL methanol crystallization,Filter, dry,To obtain 255 g of high purity alpha-keto leucine calcium dihydrate,The external standard content of 99.4%The largest impurity peak 0.08%Total impurity peak 0.41%Yield 76.2%.
  • 11
  • dicyclohexylcarbodiimide (DCC) [ No CAS ]
  • [ 25384-14-9 ]
  • [ 4502-00-5 ]
  • [ 128972-02-1 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; In dichloromethane; (a) A solution of dicyclohexylcarbodiimide (DCC) (157 g) in dichloromethane (200 ml) was added dropwise over 2 hours to an efficiently stirred mixture of powdered sodium 4-methyl-2-oxopentanoate (115.5 g), <strong>[25384-14-9]2-aminoacetophenone hydrochloride</strong> (130.4 g) and HOBT (103 g) in dichloromethane (1 liter). The mixture was stirred overnight and the insoluble dicyclohexylurea removed by filtration. The filtrate was concentrated and the residue redissolved in dichloromethane (500 ml). The mixture was filtered to remove a further quantity of dicyclohexylurea, and the filtrate was washed with saturated sodium hydrogen carbonate solution (500 ml), water (500 ml) and saturated sodium chloride solution (500 ml). The organic phase was dried and concentrated to give 4-methyl-2-oxo-N-(2-oxo-2-phenylethyl)pentanamide (C), as a foam (183.6 g), which was used without further purification; NMR (CDCl3): 1.0 (d, 6H), 2.2 (m, 1H), 2.8 (d, 2H), 4.75 (d, 2H), 7.4-7.7 (m, 3H), 7.9 (br, 1H), 8.0 (m, 2H).
  • 12
  • [ 3061-90-3 ]
  • [ 4502-00-5 ]
  • N-(1-carboxy-3-methylbutyl)-L-alanyl-L-phenylalanine [ No CAS ]
YieldReaction ConditionsOperation in experiment
197 mg (88.7%) With sodium cyanoborohydride In water 11 N-(1-Carboxy-3-methylbutyl)-L-alanyl-L-phenylalanine EXAMPLE 11 N-(1-Carboxy-3-methylbutyl)-L-alanyl-L-phenylalanine A solution of L-alanyl-L-phenylalanine (150 mg) and 4-methyl-2-oxopentanoic acid sodium salt (483 mg) in water was adjusted to pH 7 and treated with 120 mg of sodium cyanoborohydride at room temperature for several days. The reaction was quenched with Dowex 50 (H+), added to a column of the same resin and eluted with 2% pyridine in water. Freeze drying yielded 197 mg (88.7%) of white fluffy solid. N-(1-carboxy-3-methylbutyl)-L-alanyl-L-phenylalanine. Mass spectrum showed peaks at 551 for the trisilyl derivative minus methyl (566-15), 479 for the disilyl derivative minus methyl (494-15), and 449 for the trisilyl derivative minus--COOTMS (566-117). The nmr spectrum showed broad doublets at 0.95 and 1.5 ppm, complex weak absorption in the 2.8--3.4 ppm range, and a singlet at 7.1 ppm.
  • 13
  • [ 56-92-8 ]
  • [ 4502-00-5 ]
  • [2-[(1H-imidazol-4-yl)ethyl]amino]-3-methylpentanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% silica gel; palladium; In methanol; A. [2-[(1H-imidazol-4-yl)ethyl]amino]-3-methylpentanoic acid To a stirred solution of histamine dihydrochloride (2.0 g, 10.8 mmol) and 4-methyl-2 oxopentanoic acid sodium salt (1.81 g, 11.9 mmol) in methanol (40 mL), 5 g of 3A molecular sieves were added. After stirring for 30 minutes, 10% palladium on carbon (0.2 g) was added and the slurry was stirred under hydrogen atmosphere (balloon) for 14 hours. The mixture was filtered through a pad of Celite, the pad was washed with methanol several times and the combined filtrates were concentrated to afford Compound A as a solid (3.52 g, >100%).
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