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[ CAS No. 41864-22-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 41864-22-6
Chemical Structure| 41864-22-6
Structure of 41864-22-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 41864-22-6 ]

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Product Details of [ 41864-22-6 ]

CAS No. :41864-22-6 MDL No. :MFCD00043399
Formula : C5H4N6O Boiling Point : No data available
Linear Structure Formula :- InChI Key :YHNUDLCUIKMNSN-UHFFFAOYSA-N
M.W : 164.12 Pubchem ID :4393961
Synonyms :

Calculated chemistry of [ 41864-22-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.24
TPSA : 78.49 ?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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.35
Log Po/w (SILICOS-IT) : -1.4
Consensus Log Po/w : -0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 6.84 mg/ml ; 0.0417 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 8.98 mg/ml ; 0.0547 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.13
Solubility : 121.0 mg/ml ; 0.735 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 41864-22-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41864-22-6 ]

* 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 [ 41864-22-6 ]

[ 41864-22-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 41864-22-6 ]
  • [ 147403-65-4 ]
  • [ 147403-52-9 ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dimethyl sulfoxide; at 20℃; for 3h;Product distribution / selectivity; Example 4Methyl 2-ethoxy- 1 -((2'-(5-oxo-4,5-dihydro- 1 (2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)- 1H- benzo[< ]imidazole-7-carboxylate of formula la l ,8-Diazabicyclo[5.4.0.]undec-7-ene (DBU; 0.1 g, 0.65 mmol) was added dropwise to a mixture of methyl 2-methoxy- l -((2'-((hydroxyamino)iminomethyl)biphenyl-4-yl)methyl)- lH- benzo[i ]imidazole-7-carboxylate (of formula Va; 0.22 g, 0.5 mmol), the corresponding solvent (3 ml) and carbonyldiimidazole (0.1 g, 0.6 mmol) in a reaction vial under stirring and the mixture was stirred at the room temperature for 3 hours. Then, the content of the vial was poured into water ( 10 ml) and, after acidification with acetic acid, the separated solids were aspirated and washed with water. The yields and purity of the products are summarized in Table I. Table I - Yield and purity of the product of Example 4* - Also contains 40.4 percent of the starting compound of formula Va; ** - Carbonyl-di- 1 ,2,4- triazole was used instead of carbonyldiimidazole
  • 2
  • [ 41864-22-6 ]
  • [ 851983-85-2 ]
  • [ 1441047-13-7 ]
YieldReaction ConditionsOperation in experiment
80% In dichloromethane; acetonitrile; for 3h;Reflux; [00170] 3beta-(IotaEta- 1 ,2,4-Triazole- 1-carboxylate)- 17-(lH-benzimidazol- l-yl)-androsta- 5,16-diene (49): A solution of 5 (0.15 g, 0.386 mmol), CDT (0.19 g, 1.16 mmol) in anhydrous acetonitrile (3 mL) and DCM (1.5 mL) was refluxed for 3h. The solvent evaporated, residue treated with water, and extracted with DCM. The crude white product obtained on evaporation of solvent was purified by FCC using 4 percent Ethanol in DCM in presence of traces of TEA (0.06percent). The product was triturated with petroleum ether to give 49 (0.15 g, 80percent> ): mp 205-206 °C; IR (Neat) 2950, 2855, 1776, 1489, 1375, 1289, 978, 750 cm"1; 1H NMR (500 MHz, CDCI3) delta 1.03 (s, 3 H, I8-CH3), 1.12 (s, 3 H, 19-CH3), 4.96 (m, 1 H, 3a-H), 5.52 (m, 1 H, 6-H), 5.99 (s, 1 H, 16-H), 7.30 (m, 2 H, aromatic-Hs), 7.50 (t, 1 H, J = 3.8 Hz, aromatic -H), 7.81 (m, H, aromatic- H), 7.96 (s, 1 H, 2'-H), 8.07 (s, 1 H, 5"-H), and 8.83 (s, 1 H, 3"-H); 13C NMR (500 MHz, CDC13) delta 153.8, 147.3, 145.8, 143,5, 141.8, 139.2, 134.7, 124.3, 123.6, 122.7, 120.4, 111.3, 80.0, 55.9, 50.5, 47.4, 37.9, 37.0, 35.0, 31.3, 30.5, 27.6, 20.8, 19.4, 16.2. HRMS calcd 506.2526 (C29H3302N5.Na+), found 506.2525.
  • 3
  • [ 41864-22-6 ]
  • [ 337915-79-4 ]
  • [ 84712-08-3 ]
YieldReaction ConditionsOperation in experiment
88% With triethylamine; In tetrahydrofuran; at 20℃; for 0.5h;Reflux; 4-bromo-1-n-methylbenzene-1,2-diamine (4.42 g, 21.98 mmol), N,N?-carbonyl-di-(1,2,3-triazole (4.178 g, 24.18 mmol), and TEA (9.184 mL, 65.95 mmol) in THF (70 mL) are stirred at r.t. for 30 min, then heated under reflux overnight. The reaction mixture is concentrated, triturated with water, filtered off and dried. The residue is triturated again with DIPE and filtered off. Yield 88%.
  • 4
  • [ 41864-22-6 ]
  • [ 29608-05-7 ]
  • [ 15996-82-4 ]
  • 1-(4'-chloro-biphenyl-4-ylmethyl)-3-(4-piperidin-1-ylmethyl-phenyl)-urea [ No CAS ]
  • 5
  • [ 41864-22-6 ]
  • [ 474645-27-7 ]
  • C64H68N4O16 [ No CAS ]
  • ORLISTAT [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% (4.86 g) 2-MeTHF (194 mL)1'-Carbonyl-di- (1,2,4-triazole) (CDT)(Sigma-Aldrich, Cat 21861) (2.0 eq.).The reaction mixture was stirred at room temperature for 5 hrs and LC-MS indicated completion of the reaction.The reaction mixture was then washed with water (49 mL x 3) (some NaCl needed for phase separation)(Note: the wet solution was stable overnight) and dried over anhydrous sodium sulfate.Solvent evaporation gave a solid (5.833 g).The solid and 3.646 g (1.3 eq.) Of MMAE were dissolved in 2-MeTHF (29 mL).1-Hydroxybenzotriazole hydrate (HOBt) (0.15 g, 0.2 eq.) In 4 mL 2-MeTHF(Sigma-Aldrich, Cat 711489)Was evaporated to reduce the volume by about 1/2.The concentrated HOBt solution was then added to the reaction mixture,It was stirred at 55 OC for 60 hours.The reaction was washed with water (29 mL x 4) to remove excess MMAE and HOBt.The MMAE can also be removed by stirring with rt in 2-MeTHF solution overnight with polymer-bound isostornic anhydride (Aldrich product 514373).MMAE reacts with the polymer-bound isostornic anhydride, which is then filtered off.The reaction mixture was dried over anhydrous sodium sulfate and the solvent was exchanged with EtOAc and the resulting solution was loaded onto a Biotage column.The product was eluted with 5percent MeOH in EtOAc to give 4.914 g (62percent yield) of compound 4A.
  • 6
  • [ 41864-22-6 ]
  • [ 97682-44-5 ]
  • [ 93930-15-5 ]
  • C49H56N4O11 [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% Hydroxymethylloprolactone(352mg) and1,1'-carbonylbis(1,2,4-triazole) (436 mg) was dissolved in 10 mL of dichloromethane.The reaction was stirred at room temperature for 2 h, then 10 mL of deionized water was added.The mixture was extracted with 50 ml of dichloromethane.The organic layer was washed three times with deionized water (10 mL x 3).It is dried again and concentrated under reduced pressure to give a hydroxy-activated parthenolide intermediate.The intermediate product (152 mg) was added to 10 mL of dichloromethane dissolved in <strong>[97682-44-5]irinotecan</strong> (770 mg) at room temperature, and then the catalyst triethylamine (200 muL) was added thereto, and the reaction was stirred for 48 hours.After adding 10 mL of deionized water, it was extracted with dichloromethane.The organic phase was washed three times with deionized water (10 mL x 3).Wash with 10 mL of saturated sodium chloride solution and dry, filter,The organic solvent was removed to give a crude product.Using dichloromethane/methanol (volume ratio = 20:1) as the eluent,The crude product was purified by column chromatography.The target product 210 mg (yellow solid) was obtained by rotary evaporation.The yield was 63%.
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