成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart 0 Sign in  

[ CAS No. 313735-62-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 313735-62-5
Chemical Structure| 313735-62-5
Structure of 313735-62-5 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 313735-62-5 ]

Related Doc. of [ 313735-62-5 ]

Alternatived Products of [ 313735-62-5 ]
Product Citations

Product Details of [ 313735-62-5 ]

CAS No. :313735-62-5 MDL No. :MFCD09801021
Formula : C6H9BrN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HYWPFIXULAMLRZ-UHFFFAOYSA-N
M.W : 189.05 Pubchem ID :22329200
Synonyms :

Calculated chemistry of [ 313735-62-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.8
TPSA : 17.82 ?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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.781 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 4.57 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.55 mg/ml ; 0.00818 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 313735-62-5 ]

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

Application In Synthesis of [ 313735-62-5 ]

* 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 [ 313735-62-5 ]

[ 313735-62-5 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 2075-45-8 ]
  • [ 75-30-9 ]
  • [ 313735-62-5 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 16h; A sealable vessel was charged with potassium carbonate (3.76 g, 27.2 mmol), 4-bromo- lH-pyrazole (4.00 g, 27.2 mmol), and 10 mL DMF. To this mixture, 2-iodopropane (3.27 ml, 32.7 mmol) was added and the <n="115"/>vessel sealed. The mixture was heated at 80 C for 16 h and allowed to cool to rt . The mixture was diluted with EtOAc, extracted with water, water, sat NaHCO3, and the organic layer dried over Na2SO4, filtered and evaporated. The mixture was purified via flash chromatography using a EtOAc in CH2C12 gradient. The desired compound (as determined by TLC, 12 stain) was collected as a colorless liquid.
To a solution of 4-bromo-1H-pyrazole (20 g, 0.137 mol)in DMF (60 mL) was added NaH (60 wtin oil, 8.2 g, 0.203 mol) at 0 .The resulting mixture was stirred for 30 mins at 0 ,then a solution of 2-iodopropane (25.6 g, 0.15 mol) indioxane (10 mL) was added dropwise at 0 . Theresulting mixture was stirred at RT overnight, quenched with water (50 mL) ,and extracted with EtOAc (30 mL x 3) . The combined organic layers were washedwith brine, dried over Na2SO4, filtered, and concentratedin vacuo. The residue was purified by silica gel column chromatography (7EtOAc in petroleum ether) to give the title compound as a solid.LRMS m/z (M+H) 189.1, 191.1 found, 189.2, 191.2 required.
  • 2
  • [ 313735-62-5 ]
  • 1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde [ No CAS ]
  • 3
  • [ 2075-45-8 ]
  • [ 75-03-6 ]
  • [ 313735-62-5 ]
  • 4
  • [ 313735-62-5 ]
  • [ 1461-22-9 ]
  • [ 1200131-52-7 ]
YieldReaction ConditionsOperation in experiment
94% n--Butyllithium (2.5M in hexanes, 1.38 mL, 3.45 mmol) was added over 15 min to a solution of <strong>[313735-62-5]4-bromo-1-isopropyl-1H-pyrazole</strong> (500 mg, 2.65 mmol) in diethyl ether (10 mL) at -78 C. After 30 min, a solution of tri-n-butylstannane chloride (920 muL, 3.45 mmol) in diethyl ether (1 mL) was added and the resultant reaction mixture was left to stir at -78 C for 1 h, then allowed to warm to ambient temperature. The reaction mixture was diluted with diethyl ether (40 mL) and washed with water (20 mL), then brine (20 mL). The organic layer was separated, dried over sodium sulfate, filtered and evaporated in vacuo to afford the title product as a colourless oil (98 mg, 94%) which was used without further purification. 1H-NMR (CDCl3, 400MHz): 7.46- 7.42 (m, 1 H); 7.28 (t, J = 4.2Hz, 1 H); 4.59-4.43 (m, 1 H); 1.58-1.42 (m, 12 H); 1.39-1.24 (m, 6 H); 1.02-0.77 (m, 15 H).
  • 5
  • [ 313735-62-5 ]
  • 3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-isopropyl-1H-pyrazol-4-yl)pyridin-2-amine [ No CAS ]
  • 6
  • [ 313735-62-5 ]
  • [ 73183-34-3 ]
  • [ 879487-10-2 ]
YieldReaction ConditionsOperation in experiment
67% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 12h;Inert atmosphere; Sealed tube; b) l-Isopropyl-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)-lH-pyrazole To a degassed (N2 bubbling) solution of the compound of Intermediate Example 12(a) 4-bromo-l-isopropyl-lH-pyrazole (1.5 g, 7.9 mmol) in 1,4-dioxane (30 ml) were added 4,4,4',4,,5,5,5',5'-octamethyl-2,2*-bi(l,3,2-dioxaborolane) (3 g, 1 1.84 mmol, 1.5 eq.), Pd(dppf)Cl2 (0.64 g, 0.79 mmol, 0.1 eq.) and potassium acetate (1.93 g, 19.74 mmol, 2.5 eq.) using the procedure of Intermediate Example 1(b). The solvent was distilled off to afford the product in 67 % yield (1.2 g). LC-MS (ESI): Calculated mass: 236.12; Observed mass: 237.1 [M+H]+ (rt: 1.41 min).
67% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 12h;Sealed tube; Inert atmosphere; To a degassed (N2 bubbling) solution of the compound of Intermediate Example 12(a) <strong>[313735-62-5]4-bromo-1-isopropyl-1H-pyrazole</strong> (1.5 g, 7.9 mmol) in 1,4-dioxane (30 ml) were added 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (3 g, 11.84 mmol, 1.5 eq.), Pd(dppf)Cl2 (0.64 g, 0.79 mmol, 0.1 eq.) and potassium acetate (1.93 g, 19.74 mmol, 2.5 eq.) using the procedure of Intermediate Example 1(b). The solvent was distilled off to afford the product in 67% yield (1.2 g). LC-MS (ESI): Calculated mass: 236.12; Observed mass: 237.1 [M+H]+ (rt: 1.41 min).
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,2-dimethoxyethane; water; at 95℃;Inert atmosphere; To a solution of the product from Step 1 (4.2 g, 0.02 mol) , 4, 4, 4', 4',5, 5, 5', 5'-octamethyl-2, 2'-bi (1, 3, 2-dioxaborolane) (11.3 g, 0.04 mol) ,and KOAc (4.38 g, 0.04 mol) in DME/H2O (3: 1, 15 mL) was added Pd(dppf) Cl2 (0.8 g, 1.0 mmol) . The resulting mixture was heated at95 under N2overnight. After cooling to RT, the mixture was filtered and the filtrate wasconcentrated in vacuo. The residue was purified by silica gel columnchromatography (5EtOAc in petroleum ether) to give thetitle compound as an oil. LRMS m/z (M+H) 237.2 found, 237.2 required.
  • 7
  • [ 313735-62-5 ]
  • methyl 7-(4-butoxyethoxyphenyl)-1-[(1-isopropylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate [ No CAS ]
  • 8
  • [ 313735-62-5 ]
  • C30H36ClN3O3 [ No CAS ]
  • 9
  • [ 313735-62-5 ]
  • 7-(4-butoxyethoxyphenyl)-1-[(1-isopropylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid [ No CAS ]
  • 10
  • [ 313735-62-5 ]
  • 7-(4-butoxyethoxyphenyl)-1-[(1-isopropylpyrazol-4-yl)methyl]-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide [ No CAS ]
  • 11
  • [ 2075-45-8 ]
  • [ 75-26-3 ]
  • [ 313735-62-5 ]
YieldReaction ConditionsOperation in experiment
89% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; a) 4-Bromo- 1 -isopropyl- 1 H-pyrazoleTo a solution of 4-bromo-l H-pyrazole (5 g, 34 mmol) in DMF (70 ml) were added 2C03 (11.83 g, 85.6 mmol, 2.5 eq.) and 2-bromopropane (6.3 g, 51.36 mmol, 1.5 eq.) and the mixture was stirred at RT for 12 h. The mixture was quenched and extracted as in Intermediate Example 5(a). The solvent was distilled off and the crude residue was purified by column chromatography (60-120 silica gel, 20 % ethyl acetate in hexane) to afford the product in 89 % yield (5.8 g). 1H NMR (300 MHz, DMSO-i?): delta 8.01 (s, 1H), 7.50 (s, 1H), 4.49-4.43 (m, 1H), 1.38 (d, 6H).
89% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; To a solution of 4-bromo-1H-pyrazole (5 g, 34 mmol) in DMF (70 ml) were added K2CO3 (11.83 g, 85.6 mmol, 2.5 eq.) and 2-bromopropane (6.3 g, 51.36 mmol, 1.5 eq.) and the mixture was stirred at RT for 12 h. The mixture was quenched and extracted as in Intermediate Example 5(a). The solvent was distilled off and the crude residue was purified by column chromatography (60-120 silica gel, 20% ethyl acetate in hexane) to afford the product in 89% yield (5.8 g). 1H NMR (300 MHz, DMSO-d6): delta 8.01 (s, 1H), 7.50 (s, 1H), 4.49-4.43 (m, 1H), 1.38 (d, 6H).
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 10h; [0001187] To a solution of 4-bromo-lH-pyrazole (2.92 g, 20.0 mmol) in anhydrous DMF (50 mL) was added 2-bromopropane (3.69 g, 30.0 mmol) and potassium carbonate (6.90 g, 50 mmol) at room temperature. The reaction mixture was stirred for 10 h. The mixture was diluted with water (100 mL) and extracted with ethyl acetate (150 mL x 3). The combined organic extracts were washed with brine (150 mL x 2) and dried over anhydrous sodium sulfate. After filtration, the solvent was removed in vacuo and the residue was purified with flash column chromatography on silica gel to give Compound 330A.
  • 12
  • [ 313735-62-5 ]
  • [ 350-46-9 ]
  • [ 1609560-82-8 ]
  • 14
  • [ 313735-62-5 ]
  • trans-N-(4-((1-isopropyl-1H-pyrazol-4-yl)sulfonyl)phenyl)-2-(pyridin-3-yl)cyclopropanecarboxamide [ No CAS ]
  • 15
  • [ 313735-62-5 ]
  • [ 1541194-03-9 ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 313735-62-5 ]

Bromides

Chemical Structure| 70951-85-8

[ 70951-85-8 ]

4-Bromo-1-(tert-butyl)-1H-pyrazole

Similarity: 0.96

Chemical Structure| 1151802-23-1

[ 1151802-23-1 ]

4-Bromo-1-cyclopropyl-1H-pyrazole

Similarity: 0.93

Chemical Structure| 71229-85-1

[ 71229-85-1 ]

4-Bromo-1-ethyl-1H-pyrazole

Similarity: 0.92

Chemical Structure| 925224-08-4

[ 925224-08-4 ]

2-(4-Bromo-1H-pyrazol-1-yl)acetonitrile

Similarity: 0.84

Chemical Structure| 214614-81-0

[ 214614-81-0 ]

4-Bromo-1-(2-hydroxyethyl)pyrazole

Similarity: 0.82

Related Parent Nucleus of
[ 313735-62-5 ]

Pyrazoles

Chemical Structure| 70951-85-8

[ 70951-85-8 ]

4-Bromo-1-(tert-butyl)-1H-pyrazole

Similarity: 0.96

Chemical Structure| 1151802-23-1

[ 1151802-23-1 ]

4-Bromo-1-cyclopropyl-1H-pyrazole

Similarity: 0.93

Chemical Structure| 71229-85-1

[ 71229-85-1 ]

4-Bromo-1-ethyl-1H-pyrazole

Similarity: 0.92

Chemical Structure| 925224-08-4

[ 925224-08-4 ]

2-(4-Bromo-1H-pyrazol-1-yl)acetonitrile

Similarity: 0.84

Chemical Structure| 214614-81-0

[ 214614-81-0 ]

4-Bromo-1-(2-hydroxyethyl)pyrazole

Similarity: 0.82

; ;