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[ CAS No. 372118-67-7 ] {[proInfo.proName]}

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Chemical Structure| 372118-67-7
Chemical Structure| 372118-67-7
Structure of 372118-67-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 372118-67-7 ]

CAS No. :372118-67-7 MDL No. :MFCD08062208
Formula : C5H8ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :RZNKMZKAXJTLQR-UHFFFAOYSA-N
M.W : 145.59 Pubchem ID :17848325
Synonyms :

Calculated chemistry of [ 372118-67-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.67
TPSA : 51.8 ?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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : -0.61
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 11.4 mg/ml ; 0.0782 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 42.5 mg/ml ; 0.292 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.63
Solubility : 3.38 mg/ml ; 0.0232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 372118-67-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 372118-67-7 ]

* 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 [ 372118-67-7 ]

[ 372118-67-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 372118-67-7 ]
  • [ 330785-84-7 ]
  • [ 330784-47-9 ]
YieldReaction ConditionsOperation in experiment
145 g With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 0 - 5℃; for 14h; Hydroxybenzotriazole (51.6 g) followed by (S)-4-(3-chloro-4-methoxybenzylamino)- 2-(2-(hydroxymethyl)pyrrolidin-l-yl) pyrimidine-5-carboxylic acid (150 g) and l -ethyl-3-(3- dimethylamino propyl)carbodiimide hydrochloride (128.1 g) were added to a pre-cooled mixture of pyrimidin-2-ylmethanamine hydrochloride compound of formula- 12a (72.3 g), triethylamine (77.3 g) and dimethylformamide (750 ml) at 0-5C and stirred for 14 hours at 0-5C. Quenched the reaction mixture with 5% aqueous potassium carbonate solution (3.75 lit) at a temperature below 30C and stirred for 3 hours at 25-30C. Filtered the solid and washed with water. Water followed by dichloromethane were added to the obtained solid and separated the organic and aqueous layers. Carbon (7.5 g) was added to the organic layer. Filtered the reaction mixture, washed with dichloromethane and distilled off the solvent completely from the filtrate and co-distilled with methanol. Cooled the obtained compound to 30-35C and methanol (1500 ml) was added to it. Heated the reaction mixture to 65-70C and stirred for 10 minutes. Cooled the reaction mixture to 25-30C and stirred for 1 hour. Filtered the solid, washed with methanol and then dried to get title compound. Yield: 145 g; Melting range: 158-163C; Purity by HPLC: 99.6%; Particle Size Distribution: D(0.1): 5.501 μιη; D(0.5): 20.469 um; D(0.9): 52.006 um; D(4,3): 25.457 μηι.PXRD pattern of the obtained compound is represented in figure- 1 and DSC thermogram of the obtained compound is represented in figure-2.
  • 2
  • [ 372118-67-7 ]
  • [ 330785-84-7 ]
  • C41H45Cl2N11O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
40 g With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In ethyl acetate; at 50 - 55℃; for 6h; A mixture of l -Ethyl-3-(3-dimethylaminopropyl)carbodiimide (48.8 g), Hydroxy benzotriazole (17.1 g), pyrimidin-2-ylmethanamine hydrochloride (12.9 g) and triethylamine (25.75 g) was added to a mixture of (S)-4-(3-chloro-4-methoxybenzylamino)-2-(2-(hydroxy methyl)pyrrolidin-l-yl) pyrimidine-5-carboxylic acid compound of formula-l 1 (50 g) and ethyl acetate (500 ml) at 25-30C. Heated the reaction mixture to 50-55C and stirred for 6 hours. Cooled the reaction mixture to 25-30C and water followed by ethyl acetate were added to the reaction mixture. Separated the organic and aqueous layers and washed the organic layer with water. Distilled off the solvent from the organic layer and then co-distilled with methanol. Methanol (150 ml) was added to the reaction mixture at 25-30C and stirred for 45 minutes. The solvent was decanted from the reaction mixture and water (500 ml) was added to the reaction mixture and stirred for 5 hours. Filtered the precipitated solid, washed with water and then dried to get the title compound. The obtained compound was further purified by preparative HPLC to get pure title compound. Yield: 40 g; Purity by HPLC: 96%. NMR (CHC13, 300 MHz) δ 1.62-2.16 (m, 9H), 3.48-3.77 (m, 6H), 3.82-3.87 (d, 7H), 4.77- 4.78 (d, 2H), 4.24-4.27 (d, 2H), 4.43-4.45 (d, 2H), 4.57-4.59 (d, 4H), 4.78-4.79 (d, 2H), 6.79- 6.87 (d, 2H), 7.15-7.18 (d, 2H), 7.26-7.46 (m, 4H), 8.43 (s, 1H), 8.49 (s, 1 H), 8.71-8.72 (d, 2H), 9.0-9.04 (t, 1 H). EIMS (M+l) m/z = 858.3. FTIR: v 3339.55, 1678.41 cm'1.
  • 3
  • [ 1260843-26-2 ]
  • [ 372118-67-7 ]
YieldReaction ConditionsOperation in experiment
5.3 g With hydrogenchloride; In water; Hydrogenation bottle was added 100mL (20vol) of ethyl acetate,50 mL water (10 vol) (purified water),2.28 g sodium hydroxide (0.0571 mol, 1.2 eq),10.9 g BoC2O anhydride (0.05 mol, 1.05 eq)Cool to room temperature (20-25 C)0.5 g of 20% palladium hydroxide on carbon (0.000712 mol, 0.015 eq)5 g of 2-cyanopyrimidine (0.0476 mol, 1.0 eq),Sealed,Nitrogen was substituted 3 times,Hydrogen replacement 3 times,Keep hydrogen pressure 2atm,After stirring at room temperature (20-25 C) for 16 hours,TLC confirmed no raw materials,Insoluble matter was removed by filtration,Liquid separation,The organic phase was washed once with 50 mL of saturated brine,Cooled to 0-5 ,Into the hydrogen chloride gas of about 15g,Stir for 8 hours,TLC confirmed the reaction was complete,All off the protective group.The crude product was filtered,30mL ethanol beating,Filtered, dried to give 5.3g hydrochloride,Yield 76.8%Purity 99.1%.
  • 4
  • [ 372118-67-7 ]
  • [ 330785-84-7 ]
  • avanafil [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 30℃; for 24h; In a 1L three bottle,Add (39.28 g, 0.10 mol) (S)-4-(3-chloro-4-methoxybenzylamino)-5-carboxylic acid-2-(2-hydroxymethyl-1-pyrrolidinyl)pyrimidine (AFZJT-3),(21.84 g, 0.15 mol) 2-aminomethylpyrimidine hydrochloride,(28.76 g, 0.15 mmol) 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride,(20.26 g, 0.15 mol) 1-hydroxybenzotriazole, 0.8L N,N-dimethylformamide,(30.36g, 0.30mol) triethylamine, reacted at 30C for 24h,HPLC showed that the reaction was complete, adding 1.2L of water, extraction with dichloromethane,Wash it twice with about 5% aqueous sodium carbonate,Deionized water was washed once, dried over anhydrous sodium sulfate, suction filtered, and the desiccant removed.Concentrate the dichloromethane solvent under reduced pressureAdd ethyl acetate to beat,The filter was filtered and dried under reduced pressure at 50 C for 5 h.40.72 g of atorvapine crude was obtained with a yield of 84.13%.The crude product prepared in the example is 10g,Perform column chromatography and recrystallize twice with methanol,5.48 g of purified valvafil was obtained with a purification yield of 54.80%;
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