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[ CAS No. 58909-39-0 ] {[proInfo.proName]}

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Chemical Structure| 58909-39-0
Chemical Structure| 58909-39-0
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Quality Control of [ 58909-39-0 ]

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Product Details of [ 58909-39-0 ]

CAS No. :58909-39-0 MDL No. :MFCD00185756
Formula : C4H5N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :UMWWHOXOVPIGFD-UHFFFAOYSA-N
M.W : 159.17 Pubchem ID :3034640
Synonyms :

Calculated chemistry of [ 58909-39-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.77
TPSA : 102.74 ?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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.41
Log Po/w (XLOGP3) : -0.39
Log Po/w (WLOGP) : -0.87
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 15.0 mg/ml ; 0.0944 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 7.9 mg/ml ; 0.0497 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 28.0 mg/ml ; 0.176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 58909-39-0 ]

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

Application In Synthesis of [ 58909-39-0 ]

* 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 [ 58909-39-0 ]

[ 58909-39-0 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 58909-39-0 ]
  • [ 95672-05-2 ]
  • [ 116536-09-5 ]
  • 2
  • [ 58909-39-0 ]
  • [ 143731-84-4 ]
  • [ 119742-06-2 ]
  • 3
  • [ 58909-39-0 ]
  • [((6R,7S)-3-Chloromethyl-7-ethyl-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl)-methyl-amino]-acetic acid tert-butyl ester [ No CAS ]
  • [(6R,7S)-7-Ethyl-3-(6-hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]
  • 4
  • [ 58909-39-0 ]
  • [ 116536-11-9 ]
  • [ 116536-14-2 ]
  • 5
  • [ 58909-39-0 ]
  • 3-[((6R,7S)-3-Chloromethyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl)-methyl-amino]-propionic acid tert-butyl ester [ No CAS ]
  • 3-[(6R,7S)-3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl]-methyl-amino}-propionic acid tert-butyl ester [ No CAS ]
  • 6
  • [ 58909-39-0 ]
  • (S)-1-((6R,7S)-3-Chloromethyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl)-pyrrolidine-2-carboxylic acid tert-butyl ester [ No CAS ]
  • (S)-1-[(6R,7S)-3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl]-pyrrolidine-2-carboxylic acid tert-butyl ester [ No CAS ]
  • 7
  • [ 58909-39-0 ]
  • [ 138810-38-5 ]
  • 4-(tert-butylcarbonyl)-2α-<6-(hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio>-7α-methoxy-3-methyl-Δ3-cephem 1,1-dioxide [ No CAS ]
  • 8
  • sodium salt of ceftriaxone [ No CAS ]
  • [ 58909-39-0 ]
  • (6R,7S)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-3-(6-hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion [ No CAS ]
  • [ 153470-19-0 ]
  • 9
  • (6R,7S)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-3-(6-hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion [ No CAS ]
  • [ 58909-39-0 ]
  • sodium salt of ceftriaxone [ No CAS ]
  • C14H13N5O6S2(2-) [ No CAS ]
  • 10
  • [ 60846-21-1 ]
  • [ 58909-39-0 ]
  • [ 73384-59-5 ]
YieldReaction ConditionsOperation in experiment
With sodium acetate; In methanol; dichloromethane; water; Ceftriaxone-One Pot Procedure 23.87 g of cefotaxime in free form and 7.95 g of 3-mercapto-2-methyl-(2,5-dihydro-6-hydroxy-5-oxo-as)-triazin in 150 ml of dichloromethane are treated with 57.92 g of BSTFA while stirring under inert gas. A solution obtained is refluxed for several hours, cooled in an ice-bath, and treated with 33.34 g of TMSTf. The mixture obtained is poured onto an ice-cooled solution of 20.5 g of sodium acetate in 350 ml of methanol/water and 250 ml of water and 500 ml of dichloromethane are added. Further treatment and work-up is carried out according to the method describred in example 8. Disodium ceftriaxone is obtained in a purity of 99.6% (HPLC, area).
YieldReaction ConditionsOperation in experiment
[A] 3-Mercapto-2,5-dihydro-2-methyl-5-oxo-6-hydroxy -1,2,4-triazine NMR(D2 O)delta; 3.43(2H,ABq), 3.69(3H,s), 4.22(2H,ABq), 5.16(lH,d), 5.33(2H,ABq), 5.82(lH,d), 6.86(lH,s), 7.11(lH,s), 7.74(lH,s)
(A) 3-Mercapto-2,5-dihydro-2-methyl-5-oxo-6-hydroxy-1,2,4-triazine NMR(D2 O) delta: 3.50(1/2*2H, ABq), 3.58(1/2*2H, ABq), 3.65, 3.66(each 1/2*3H, s), 4.21(1/2*2H, ABq), 4.24(1/2*2H, ABq), 5.04(1H, s), 5.10(1/2H, d), 5.14(1/2H, d), 5.63(1/2H, d), 5.72(1/2H, d), 6.75(1/2H, s), 6.80(1/2H, s), 7.35(1/2H, s), 7.36(1/2H, s), 7.58(1H, s).
  • 12
  • [ 58909-39-0 ]
  • [ 58479-61-1 ]
  • 6-((tert-butyldiphenylsilyl)oxy)-3-mercapto-2-methyl-1,2,4-triazin-5(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; (A) A solution of 2-methyl-3-mercapto-6-hydroxy-2,5-dihydro-1,2,4-triazin-5-one (0.8 g) in dry tetrahydrofuran (25 ml) was stirred for 30 min with triethylamine (0.835 ml) and tert-butyldiphenylsilylchloride (1.53 ml). The reaction mixture was partitioned between 1% aqueous NaHCO3 and ethyl acetate. Removal of the solvent from the dried organic layer left a residue which crystallized by trituration with light petrol affording 2-methyl-3-mercapto-6-tert-butyldiphenylsilyloxy-2,5-dihydro-1,2,4-triazin-5-one (1.34 g), m.p. 135 C. (decomp.). UV (CHCl3) lambdamax: 276 (epsilon=20,820) and 320 sh (=4,460) nm. IR (CHCl3) gammamax 1720, 1580 cm-1. NMR (CDCl3) deltappm: 1.1 (9H, s), 3.4 (3H, s), 7.2-7.7 (10H, m), 9.9 (1H, br s).
  • 13
  • 3-iodomethyl-3-cephem [ No CAS ]
  • 7β-[2-(2-Aminothiazol-4-yl)-(4-chlorobenzyloxyimino)acetamido]-3-acetoxymethyl-3-cephem-4-carboxylic acid [ No CAS ]
  • [ 58909-39-0 ]
  • 7β-[2-(2-Aminothiazol-4-yl)-2-(4-chlorobenzyloxyimino)acetamido]-3-[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thiomethyl]-3-cephem-4-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With TMSI; acetic acid; In tetrahydrofuran; dichloromethane; water; dimethyl sulfoxide; acetonitrile; EXAMPLE 2 7beta-[2-(2-Aminothiazol-4-yl)-2-(4-chlorobenzyloxyimino)acetamido]-3-[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thiomethyl]-3-cephem-4-carboxylic acid To a suspension of 200 mg (0.35 mmole) of 7beta-[2-(2-aminothiazol-4-yl)-2-(4-chlorobenzyloxyimino)acetamido]-3-acetoxymethyl-3-cephem-4-carboxylic acid in 5 ml of methylene chloride was added 0.5 ml of MSTFA and the suspension was stirred at 40 C. until solution occurred. The solution was cooled to room temperature and 0.13 ml (0.87 mmole) of TMSI was added. The reaction stirred at room temperature for 30 minutes and evaporated to an oil. The oil was dissolved in 3 ml of acetonitrile and 0.12 ml (1.5 mmole) of THF was added. The mixture was then stirred at room temperature for 5 minutes to destroy excess TMSI and provide in solution the corresponding 3-iodomethyl-3-cephem derivative. To the solution of the 3-iodomethyl-3-cephem was added a solution of 65 mg (0.4 mmole) of 2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazine-3-thiol in 1 ml of acetonitrile, prepared with 0.25 ml of MSTFA, and the mixture was stirred at room temperature for 3 hours. The reaction mixture then was treated with three drops of water, the precipitate filtered and dried to yield 240 mg of crude title compound. The product was dissolved in DMSO and chromatographed over a C18 reverse phase column using 30% acetonitrile:water:2% acetic acid for elution. The fractions containing the product were combined, concentrated to a small volume by evaporation, and the concentrate lyophilized to yield 100 mg of the title compound. IR: 1772 cm-1 (beta-lactam carbonyl). UV: lambdamax 225 epsilon29855. MS (FAB): M+ 665.
  • 14
  • 7β-[2-(2-aminothiazol-4-yl)-2-(4-hydroxybenzyloxyimino)acetamido]-3-acetoxymethyl-3-cephem-4-carboxylic acid [ No CAS ]
  • [ 58909-39-0 ]
  • 7β-[2-(2-Aminothiazol-4-yl)-2-(4-hydroxybenzyloxyimino)acetamido]-3-[(2,5-dihydro-6-hydroxy-2-methyl5-oxo-1,2,4-triazin-3-yl)thiomethyl]-3-cephem-4carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With TMSI; sodium hydrogencarbonate; acetic acid; In tetrahydrofuran; dichloromethane; water; acetonitrile; EXAMPLE 1 7beta-[2-(2-Aminothiazol-4-yl)-2-(4-hydroxybenzyloxyimino)acetamido]-3-[(2,5-dihydro-6-hydroxy-2-methyl5-oxo-1,2,4-triazin-3-yl)thiomethyl]-3-cephem-4carboxylic acid To a suspension of 205 mg (0.4 mmole) of 7beta-[2-(2-aminothiazol-4-yl)-2-(4-hydroxybenzyloxyimino)acetamido]-3-acetoxymethyl-3-cephem-4-carboxylic acid in 5 ml of methylene chloride and under nitrogen was added 0.5 ml of MSTFA and the mixture warmed to 40 C. for 5 minutes. After cooling to room temperature, the solution obtained was treated with 0.15 ml (1 mmole) of TMSI and the solution stirred for 30 minutes. The reaction mixture was evaporated to dryness and the silylated 3-iodomethyl product residue was dissolved in 5 ml of acetonitrile and the solution treated with 0.14 ml of THF to destroy excess TMSI. A solution of 70 mg (0.44 mmole) of 2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazine-3-thiol in 1 ml of acetonitrile containing 0.25 ml of MSTFA was added to the solution of the 3-iodomethyl cephalosporin derivative and the mixture was stirred for 3 hours at room temperature. Two drops of water were then added, the mixture stirred for 30 minutes and filtered to yield 160 mg of the crude title compound. The product was dissolved in an aqueous solution of sodium bicarbonate and chromatographed over a C18 reverse phase column using 30% acetonitrile:H2 O:2% acetic acid for elution. All fractions containing the product were combined and lyophilized to yield 60 mg of the title compound. MS: M+ 647.
  • 15
  • [ 1822-51-1 ]
  • [ 58909-39-0 ]
  • 2-methyl-3-(pyridin-4-ylmethylthio)-5-oxo-6-hydroxy-2,5-dihydro-1,2,4-triazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In water; PREPARATION 18 A mixture of <strong>[58909-39-0]2-methyl-3-mercapto-5-oxo-6-hydroxy-2,5-dihydro-1,2,4-triazine</strong> (15.91 g), 4-chloromethylpyridine hydrochloride (19.68 g) and sodium bicarbonate (33.6 g) in water (500 ml) was stirred for 2 hours at 45 C. The mixture was cooled to 10 C. and adjusted to pH 6.2 with 6N hydrochloric acid. The resulting precipitates were collected by filtration, washed with water and acetone, and dried to give 2-methyl-3-(4-pyridylmethylthio)-5-oxo-6-hydroxy-2,5-dihydro-1,2,4-triazine (17.2 g), mp. 219 to 222 C. (dec.). IR (nujol): 3480, 3400, 1700, 1630, 1605, 1500 cm-1. NMR (DMSO-d6 +D2 O, delta): 3.63 (3H, s), 4.43 (2H, s), 7.3-7.6 (2H, m), 8.4-8.6 (2H, m).
  • 16
  • [ 58909-39-0 ]
  • [ 7585-39-9 ]
  • C4H5N3O2S*C42H70O35 [ No CAS ]
  • 17
  • [ 58909-39-0 ]
  • [ 10016-20-3 ]
  • C36H60O30*C4H5N3O2S [ No CAS ]
  • 18
  • [ 58909-39-0 ]
  • [ 957-68-6 ]
  • [ 58909-56-1 ]
YieldReaction ConditionsOperation in experiment
95.1% With boron trifluoride dimethyl carbonate complex; methanesulfonic acid; at 10 - 12℃; for 0.383333h; The dried four-necked flask was added with 120 g of dimethyl carbonate, boron trifluoride dimethyl carbonate 56 g, methanesulfonic acid 8 g, quickly cool down to 10 C, adding triazine ring 15g, 7-ACA 25g, maintain 10 ~ 12 C reaction for about 23min, samples were detected by HPLC (High Performance Liquid Chromatography). The 7-ACA residue was less than 1%. To the four-necked flask by adding cold water 240g, solution clarification, adding EDTA-2Na 0.25g, Sodium dithionite 1.0g holding temperature below 13 C, dropping diluted ammonia (1: 1) to adjust pH = 2.3 to 2.6, pPrecipitation of white solid, dropwise 5 ~ 10 C crystal growing 1h, filter, the filter cake was washed twice with 120 g of water, filter, wash the filter cake with 50 g of ethanol once, filtration, vacuum drying at 45 C for 8h a solid 32.5g, molar yield 95.1%, purity 99.40%.
90% With boron trifluoride dimethyl carbonate complex; edetate disodium; at 30℃; for 0.833333h; In 1000ml three mouth Bottle in order to join:Dimethyl carbonate (200 ml),7-ACA (35 g, 128.5 mmol),TauTauZeta (20 · 5g, 128 · 8mmol),EDTANa2 (0.4 g, 1.2 mmol)And boron trifluoride-dimethyl carbonate solution (188 ml, 493.1 mmol)(Mass percentage content 20%),The reaction was stirred for 50 minutes at a temperature of 30 C.The temperature of the reaction was reduced to T <15 C,The reaction was terminated by addition of an aqueous solution of sodium hydrogensulfite (250 ml of water +3.5 g of NaHS03)Followed by dropwise addition of 5% aqueous ammonia seed crystal to the system turbidity, slow stirring culture 40min.Then, the pH value of the system was adjusted to 3.8-4.0 by adding 5% aqueous ammonia, and the crystal was slowly incubated for 30 min and the temperature was controlled at 6-7 C.40ml acetonitrile + 40ml washing, two wash with 90ml acetone wash, dry, vacuum dried at 50 C 2h products 42g, molar yield 90%, HPLC purity 99. 2%
85.71% With boron trifluoride; In acetonitrile; at 10 - 30℃; for 0.5h; In a three-necked flask, 100 mL of acetonitrile was added,7-ACA40g (147 mmol),40.4 g (254 mmol) of TTA,Stirring down to 10 C below,150 mL of boron trifluoride-acetonitrile solution [w / w = 18%] was added,The temperature was raised to 30 C and the reaction was carried out for 30 min.Add purified water 300mL in 15min,Heating to 10 ~ 20 reaction 2h,Adding the ammonia water to adjust the reaction liquid to pH 1.6-2.0,The temperature was lowered to 10 C. Filtration, filter cake with acetonitrile - water,Washed with water and dried to obtain 48 mg of 7-ACT in a yield of 85.71%.
  • 19
  • [ 58909-39-0 ]
  • [ 94088-75-2 ]
  • [ 957-68-6 ]
  • ceftriaxone sodium [ No CAS ]
YieldReaction ConditionsOperation in experiment
99.5% 15.9 g of compound I (0.1 mol, M.W. 159) and 28.49 g of compound II (0.11 mol, M.W. 259) were addedInto a reaction flask containing 3.18 g of dimethyl carbonate, stirred at 35 C for 1 hour, followed by the addition of 38.5 g of compound III(0.11 mol, M.W. 350), 3.18 g of PEG-800 was added with stirring, and after stirring for 10 minutes, 0.975 g of triethylamine was added,10 stirring reaction 4 hours, and then dropping 5w.t.% sodium hydroxide solution to pH = 7, by adding excessive acetone, precipitation of white knotCrystal, vacuum drying at 65 C to obtain 65.8 g of compound V (M.W.661), the yield of 99.5%, 99.99% purity, total miscellaneousLess than 0.01%.
  • 20
  • [ 6938-68-7 ]
  • [ 95-92-1 ]
  • [ 58909-39-0 ]
YieldReaction ConditionsOperation in experiment
91.6% With sodium methylate; In methanol; dimethyl sulfoxide; at 0 - 45℃; Add to the reactor at a mass ratio of 1: 10: 4: 102-methylthiosemicarbazide, a mixed solvent, diethyl oxalate, sodium methoxide,The mixed solvent is methanol,DMSO, the mass ratio of methanol to DMSO was 1: 3,The cyclization reaction was carried out at 0-45 C,Reaction finished,Acidified by hydrochloric acid,Hydrochloric acid is used in an amount of 30% of the amount of 2-methylthiosemicarbazide,Then filter,Dried to getTriazine ring,Yield 91.6%{Formula = M (triazine ring) / [M (methylthiosemicarbazide) * 159.17 / 105.16],Byproduct content (HPLC) 0.0005% (5 ppm).
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[ 58909-39-0 ]

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