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[ CAS No. 112029-98-8 ] {[proInfo.proName]}

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Chemical Structure| 112029-98-8
Chemical Structure| 112029-98-8
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Quality Control of [ 112029-98-8 ]

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Product Details of [ 112029-98-8 ]

CAS No. :112029-98-8 MDL No. :MFCD01822311
Formula : C5H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :QSXREDPBMQKKAY-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :11961423
Synonyms :

Calculated chemistry of [ 112029-98-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.62
TPSA : 38.05 ?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) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : -0.65
Log Po/w (WLOGP) : -0.24
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : -0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 33.7 mg/ml ; 0.3 mol/l
Class : Very soluble
Log S (Ali) : 0.32
Solubility : 237.0 mg/ml ; 2.11 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.57
Solubility : 30.4 mg/ml ; 0.271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 112029-98-8 ]

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

Application In Synthesis of [ 112029-98-8 ]

* 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 [ 112029-98-8 ]

[ 112029-98-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 98-91-9 ]
  • [ 112029-98-8 ]
  • [ 163008-92-2 ]
  • 2
  • [ 112029-98-8 ]
  • (6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-3-(1-methyl-1H-pyrazol-4-ylmethylsulfanyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ No CAS ]
  • 3
  • [ 112029-98-8 ]
  • diphenylmethyl 7β-[(Z)-2-(2-aminothiazol-4-yl)-2-(trityloxyimino)acetamido]-3-[(1-methylpyrazol-4-yl)methylthio]-3-cephem-4-carboxylate [ No CAS ]
  • 5
  • [ 100852-80-0 ]
  • [ 112029-98-8 ]
YieldReaction ConditionsOperation in experiment
Example 1.4Methyldiazolyl Methanol; Diethyl pyrazoledicarboxylate (2.0 g, 9.42 mmol) in THF at 0° C. was added NaH (60percent in mineral oil, 0.42 g, 10.37 mmol) portionwise. he resulting mixture was warmed to r.t. and stirred overnight. The reaction was quenched with saturated aqueous NH4Cl carefully. The mixture was diluted with EtOAc, separated, and extracted with EtOAc twice. The combined organic layers was dried over Na2SO4, concentrated, and purified by flash chromatography to afford the product as a colorless oil.The above diester (1.0 g, 4.42 mmol) was dissolved in MeOH, a solution of KOH in MeOH (0.28 g of KOH in 2.5 mL of MeOH) was added, and the mixture was stirred at r.t. for 24 h. After removal of solvent under reduced pressure at low temperature, the residue was dissolved in water and neutralized with aqueous HCl (1M solution). Extraction of the mixture with CHCl3 three times afforded the crude product after concentration of the combined organic layers. Without further purification the crude above product was heated to 210° C. for 30 min. to provide a dark brown oil, which was purified by flash chromatography to give the ester.The ester was reduced to corresponding alcohol by LAH. 1H-NMR: (300 MHz, CDCl3), delta: 7.32 (s, 1H); 6.25 (s, 1H); 4.68 (s, 2H); 3.88 (s, 3H); 2.74 (br, 1H).
  • 6
  • [ 25016-11-9 ]
  • [ 112029-98-8 ]
YieldReaction ConditionsOperation in experiment
97% The compound of formula IX (3.48 g, 31.6 mmol) was dissolved in methanol (25 ml_) and sodium borohydride (2.50 g, 66.1 mmol, 2.09 equiv.) was added portion-wise with vigorous gas evolution. After stirring for 3 hours at room temperature, the reaction was cooled to 0 0C and slowly acidified to pH ~ 1 with 4N aqueous hydrochloric acid (20 ml_) over 55 minutes. A thick white slurry formed and this was stirred one hour at room temperature. The reaction was then basified by the gradual addition of saturated aqueous potassium carbonate solution (53.4 wtpercent K2CU3, 6.04 M; 10 ml_). This resulted in a clear, colorless solution (pH = 1.1), which was diluted with additional saturated potassium carbonate solution (200 ml_) and was extracted with ethyl acetate (2 x 200 ml_). The ethyl acetate extracts were combined, dried over sodium sulfate, filtered and concentrated to yield the compound of formula X as a light yellow oil (3.44 g, 97percent yield).
60.5% With methanol; sodium tetrahydroborate; at 0 - 20℃; for 1h; Step A (1-methyl-1,1-pyrazol-4-yl)methanol To a solution of 1-methyl-1H-pyrazole-4-carbaldehyde (0.500 g, 4.54 mmol) in methanol (10 mL, 200 mmol) at 0° C. was added sodium tetrahydroboride (0.515 g, 13.6 mmol). The reaction was stirred at room temperature for 1 h, and then quenched with brine, and extracted with ethyl acetate (EtOAc) (3*). The combined organic phases were washed with water, brine, dried over Na2SO4, and concentrated to give 0.308 g (60.5percent yield) of the final product as colorless oil, which was used directly for the next step without further purification. LC/MS found: 113.1 (M+1)+.
400 mg With lithium aluminium tetrahydride; In tetrahydrofuran; at 20℃; for 2h;Cooling with ice; Intermediate 69 (600mg, 1 eq.) was dissolved in tetrahydrofuran, and lithium aluminum hydride (210 mg, 1 eq.) was added under ice bath and the mixture was reacted at room temperature for 2 h. After completion of the reaction, 210 mul of water, 210 mul of 10percent aqueous sodium hydroxide solution, and 630 mul of water were successively added, followed by addition of anhydrous magnesium sulfate. The mixture was stirred for a while, filtered and evaporated to dryness to give 400 mg of an oil. MS (ESI): 113(M+H)
  • 7
  • [ 112029-98-8 ]
  • [ 735241-98-2 ]
YieldReaction ConditionsOperation in experiment
100% With thionyl chloride; In dichloromethane; at 0 - 20℃; for 3h; To a solution of <strong>[112029-98-8](1-methyl-1H-pyrazol-4-yl)methanol</strong> (1.29 g, 11.5 mmol) (prepared from Intermediate 3 Step A) in methylene chloride (4 mL) at 0° C. was added thionyl chloride (4 mL, 50 mmol). The solution was stirred at room temperature for 3 h. Concentration under reduced pressure gave 1.50 g (100percent yield) of the desired product as white solid, which was used for the next step directly.
86% With thionyl chloride; In dichloromethane; toluene; at 20℃; for 1h; Into a solution of <strong>[112029-98-8](1-methyl-1H-pyrazol-4-yl)methanol</strong> (790 mg, 7.04 mmol) in DCM (2.6 mL) was added a solution of thionyl chloride (1.28 mL, 17.6 mmol) in toluene (3.50 mL) drop wise. The reaction mixture was then stirred at rt for lh. Upon completion, the reaction mixture was concentrated to afford the titled compound as an off white solid (790 mg, 86percent). 1H NMR (400 MHz, CDC13) delta 7.78 (s, 1H), 7.63 (s, 1H), 4.56 (s, 2H), 4.17 (s, 3H).
With thionyl chloride; In dichloromethane; touluene; at 20℃; for 1h; D604-(Chloromethyl)-l-methyI-lH-pyrazoleTo a solution of (1 -Methyl- lH-pyrazol-4-yI)methanoI (1.1 g, 9.81 mmol) indichloromethane (5.00 ml) was added thionyl chloride (2.0 ml, 27.4 mmol) in toluene (5.0 mL) dropwise. The reaction mixture was stirred for 1 hr at rt, concentrated to afford the title product (1.34 g) as a white solid, which was used in next reaction without purification.
With thionyl chloride; In dichloromethane; for 1h;Cooling with ice; Intermediate 70 (160mg, 1 eq.) was dissolved in re-distilled dichloromethane, and dichlorosulfoxide (310 mul, 3 eq.) was added under ice bath. The mixture was reacted for 1 h, evaporated to remove solvent. The product was directly used in the next step without purification

  • 8
  • [ 112029-98-8 ]
  • [ 154312-86-4 ]
YieldReaction ConditionsOperation in experiment
99% With thionyl chloride; In dichloromethane; at 25 - 30℃; for 2h;Inert atmosphere; Cooling; To a cooled solution of <strong>[112029-98-8](1-methyl-1H-pyrazol-4-yl)-methanol</strong> (8.61 g, 0.076 mole) in DCM (100 mL) under N2 atmosphere, thionyl chloride (8.7 mL, 0.12 mole) was added drop wise. The reaction mixture was warmed to RT and stirred for 2 hours. The reaction mixture was concentrated under vacuum at 23 ? 25 °C to obtain the titlecompound.Yield: 12.77 g (99 percent); ?H - NMR (DMSO-d6, 400 MHz) oe ppm: 3.85 (s, 3H), 4.67 (s, 2H), 4.76 - 4.79 (t, 1H), 4.88 (bs, 1H), 7.47 (s, 1H), 7.78 (s, 1H).
With thionyl chloride; In dichloromethane; at 0 - 20℃; for 2h; The compound of formula X (0.201 g, 1.80 mmol) > was dissolved in anhydrous dichloromethane (3 mL) and thionyl chloride (0.140 <n="32"/>ITiL, 1.92 mmol, 1.06 equiv.) was added drop-wise at 0 0C. The reaction was stirred 1 hour at 0 0C and then 1 hour at room temperature. The reaction was then concentrated at 50 0C and dried under vacuum for 2 hours to yield a white solid (0.286 g). This solid was suspended in anhydrous acetonitrile and triethylamine (0.750 ml_, 5.38 mmol, 2.99 equiv.) was added. After stirring for a few minutes, tetraethylammonium cyanide (1.08 g, 6.90 mmol, 3.84 equiv.) was added in one portion. The reaction was stirred 18 hours at room temperature and was then diluted with water (15 ml_) and extracted with ethyl acetate (3 x 20 ml_). The extracts were combined, washed with saturated aqueous sodium chloride, dried over sodium sulfate, filtered and concentrated to yield a yellow oil (0.128 g). Purification by chromatography, eluting with 5percent methanol- dichloromethane, yielded the compound of formula Xl as a yellow oil (0.063 g, 30percent yield).
  • 9
  • [ 1259878-80-2 ]
  • [ 112029-98-8 ]
  • [ 1259877-18-3 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In 1,4-dioxane; at 20℃; for 18h; EXAMPLE 7: Synthesis of 5-amino-4-(5-methylfuran-2-yl)-2-(1-rnethyl-1 H-pyrazol-4- ylmethoxy)thieno[2,3-d]pyrimidine-6-carboxamide (no. 24); 58 mg (0.52 mmol) of (1-methyl-1H-pyrazole)methanol and 72.6 mg (0.647 mmol) of potassium tert-butoxide were added to a slurry of 145 mg (0.43 mmol) of 5-amino-2- methanesulfinyl-4-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide in 3 ml of dioxane, and the mixture was stirred at room temperature for 18 hours. Water was added to the reaction mixture, which was then filtered with suction. The residue was washed with water, dried in vacuum and chromatographed on a silica-gel column with dichloromethane/ methanol as eluent, giving 5-amino-4-(5-methylfuran-2-yl)-2-(1-methyl-1 H-pyrazol-4-yl- methoxy)thieno[2,3-d]pyrimidine-6-carboxamide as orange crystals; HPLC-MS: [M+H] 385. 1H-NMR (d6-DMSO): delta [ppm] = 2.50 (s, 3H), 3.81 (s, 3H), 5.34 (s, 2H), 6.50 (d, J = 3.4 Hz, 1 H), 7.16 (bs, 2H), 7.45 (bs, 2H), 7.51 (d, J = 3.4 Hz, 1 H), 7.53 (s, 1 H), 7.80 (s, 1 H)
  • 10
  • [ 112029-98-8 ]
  • [ 1381791-44-1 ]
  • 11
  • [ 112029-98-8 ]
  • [ 1381791-45-2 ]
  • 12
  • [ 695-34-1 ]
  • [ 119072-55-8 ]
  • [ 112029-98-8 ]
  • [ 1415980-87-8 ]
YieldReaction ConditionsOperation in experiment
84% General procedure: To the solution of alcohol 4b (0.50?g, 2.67?mmol) and DMSO (0.41?g, 5.34?mmol) in ethyl acetate (5?ml) was added ?T3P (1.84?g, 6.68?mmol, 2.5?equiv, 50percent solution in ethyl acetate) at 0?°C. The resulting mixture was allowed to warm to RT and stirred for 1?h. Pyrazine-2-amine 3a (0.254?g, 2.67?mmol) was added to the above mixture and stirred for 15?min, which was followed by the addition of isocyanide 1c (0.33?g, 4.01?mmol) at room temperature and stirring for 4?h. Progress of the reaction was monitored by TLC. After the reaction was complete, the reaction mixture was diluted with ethyl acetate and neutralized with aqueous sodium bicarbonate solution. The organic layer was separated and the aqueous layer was extracted with ethyl acetate (25?mL?×?2), the combined organic phases were washed with water, brine solution, dried over anhydrous sodium sulfate, and concentrated under vacuum to afford a crude product, which was purified on silica gel using ethyl acetate and petroleum ether.
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