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[ CAS No. 170229-98-8 ] {[proInfo.proName]}

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Chemical Structure| 170229-98-8
Chemical Structure| 170229-98-8
Structure of 170229-98-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 170229-98-8 ]

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Product Details of [ 170229-98-8 ]

CAS No. :170229-98-8 MDL No. :MFCD00672914
Formula : C8H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZPFPOZMNEKPBIF-UHFFFAOYSA-N
M.W : 214.06 Pubchem ID :7020869
Synonyms :

Calculated chemistry of [ 170229-98-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.2
TPSA : 43.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.323 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.508 mg/ml ; 0.00237 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.125 mg/ml ; 0.000585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 170229-98-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 170229-98-8 ]

* 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 [ 170229-98-8 ]

[ 170229-98-8 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 872-36-6 ]
  • [ 170229-98-8 ]
  • [ 157672-20-3 ]
YieldReaction ConditionsOperation in experiment
36% With polyphosphoric acid; at 170℃; for 3h; A mixture of 4-Bromo-3-methyl-benzamide (1 g, 4.67 mmol) and vinylene carbonate (0.4 ml, 6.30 mmol) in PPA (15 ml) was heated to 170 C. for 3 h. Upon completion, the reaction was cooled, quenched with water, and extracted with EtOAc. The organic phase was washed with brine, dried over Na2SO4, and concentrated. The crude material was purified by column chromatography to give 2-(4-Bromo-3-methyl-phenyl)-oxazole (400 mg, 36%).
  • 2
  • [ 170229-98-8 ]
  • [ 149104-92-7 ]
  • 3
  • [ 170229-98-8 ]
  • [ 1008736-37-5 ]
  • 4
  • [ 170229-98-8 ]
  • (S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-cyano-3-methyl-benzylamide [ No CAS ]
  • 5
  • [ 170229-98-8 ]
  • (S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-cyano-3-methyl-benzylamide [ No CAS ]
  • 6
  • [ 170229-98-8 ]
  • (S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-aminomethyl-3-methyl-benzylamide [ No CAS ]
  • 7
  • [ 170229-98-8 ]
  • {(R)-1-[(S)-2-(4-Cyano-3-methyl-benzylcarbamoyl)-pyrrolidine-1-carbonyl]-2,2-diphenyl-ethyl}-carbamic acid tert-butyl ester [ No CAS ]
  • 8
  • [ 170229-98-8 ]
  • [ 176961-43-6 ]
  • 9
  • [ 170229-98-8 ]
  • [ 176961-42-5 ]
  • 10
  • [ 170229-98-8 ]
  • N-(3,4-dimethyl-5-isoxazolyl)-2'-formyl-4'-(2-oxazolyl)[1,1'-biphenyl]-2-sulfonamide [ No CAS ]
  • 11
  • [ 170229-98-8 ]
  • N-(3,4-dimethyl-5-isoxazolyl)-2'-(aminomethyl)-4'-(2-oxazolyl)[1,1'-biphenyl]-2-sulfonamide [ No CAS ]
  • 12
  • [ 170229-98-8 ]
  • N-(3,4-dimethyl-5-isoxazolyl)-2'-[(acetylamino)methyl]-4'-(2-oxazolyl)[1,1'-biphenyl]-2-sulfonamide [ No CAS ]
  • 13
  • [ 170229-98-8 ]
  • 5-formyl-4'-oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-(2-methoxy-ethoxymethyl)-amide [ No CAS ]
  • 14
  • [ 170229-98-8 ]
  • (4-bromo-3-methylphenyl)methanamine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With hydrogenchloride; BH3; borane; In tetrahydrofuran; methanol; water; (A)4-Bromo-3 -methylbenzylamine.HCl To a solution of borane (1.0 M BH3 in THF, 42 mL) was added a solution of <strong>[170229-98-8]4-bromo-3-methylbenzamide</strong> (1.3 g, 6.0 mmol) in anhydrous THF (20 mL) and the mixture stirred for 6 h at rt. To this was sequentially added dropwise 6N HCl (30 mL), water (30 mL), and MeOH (150 mL) and the mixture stirred for 12 h. After the resulting mixture was concentrated to 50 mL, the precipitates were filtered off and the filtrate concentrated in vacuo. The residue was purified by column chromatography (EtOAc: n-hexane, 1:4) to give the title compound as a yellow oil (0.81 g, 57%). 1H NMR (CD3OD) δ7.60 (d, 1H), 7.37 (s, 2H), 7.18 (d, 1H), 4.04 (s, 2H), 2.41 (s, 3H). FAB MS: 201 [M+1]+
  • 15
  • [ 1336-21-6 ]
  • [ 79-37-8 ]
  • [ 7697-28-1 ]
  • [ 170229-98-8 ]
YieldReaction ConditionsOperation in experiment
8.9g (89%) In N-methyl-acetamide; methanol; dichloromethane; water; EXAMPLE 21 N- (3, 4-Dimethyl-5-isoxazolyl) -2'-?(formylamino)[methyl]-4'-(2-oxazolyl)?1,1'-[biphenyl]-2-sulfonamide STR48 A. 4-Bromo-3-methylbenzamide To a solution of 10 g (46.5 mmol) of 4-bromo-3-methyl benzoic acid in 200 mL of dichloromethane under argon, 30 mL of 2M solution of oxalyl chloride in dichloromethane w as added. Four drops of dimethylformamide was then added and the mixture was stirred at room temperature for 1 hour. The soltion was evaporated and dried in vacuo. The residue was dissolved in 100 mL of methanol, and 25 mL of 28% aqueous ammonium hydroxide was added to the mixture. The solution was stirred at room temperature for 3 hours, and then diluted with 500 mL of water. The resulting white solid was filtered, washed with water and dried to afford 8.9g (89%) of compound A.
  • 16
  • [ 41963-20-6 ]
  • [ 75-24-1 ]
  • [ 170229-98-8 ]
YieldReaction ConditionsOperation in experiment
6.8 g (100%) With ammonium chloride; In methanol; dichloromethane; toluene; A. 4-Bromo-3-methylbenzenecarboxamidamide To a suspension of 2.73 g (51.0 mmol) of ammonium chloride in 40 mL of toluene at 0 C., a 2.0M solution of trimethyl aluminum (25.5 mL) was added over 5 minutes. The mixture was then slowly warmed to room temperature and stirred for an additional 2 hrs. This mixture was then added to a solution of 5.0 g (25.5 mmol) of 4-bromo-3-methyl benzonitrile in 15 mL of toluene under argon, and the mixture was heated at 80 C. for 6 days. The mixture was then cooled to room temperature and added to a slurry of silica gel (100 g) in 200 mL of CH2 Cl2 and filtered. The silica was washed with 400 mL of methanol and the combined filtrate was evaporated to provide 6.8 g (100%) of the title compound of this step as a white solid.
  • 17
  • 4-(4'-amino-2'-methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine bis-trifluoroacetate [ No CAS ]
  • [4-(3-bromo-benzenesulfonyl)-5-methylsulfanyl-thiophen-2-yl]-imino-methyl}-carbamic acid tert-butyl ester [ No CAS ]
  • tetrakis(triphenylphosine)palladium(0) [ No CAS ]
  • {imino-[4-(4'-methoxymethoxy-[1,1';3',1']terphenyl-3-sulfonyl)-5-methylsulfanyl-thiophen-2-yl]-methyl}-carbamic acid tert-butyl ester [ No CAS ]
  • [ 25015-63-8 ]
  • [ 170229-98-8 ]
  • [4-(4'-Carbamoyl-2'-methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophen-2-yl]-imino-methyl}-carbamic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; triethylamine;PdCl2(PPh3)2; In 1,4-dioxane; ethyl acetate; Example 225 3'-(5-Carbamimidoyl-2-methylsulfanyl-thiophene-3-sulfonyl)-2-methyl-biphenyl-4-carboxylic acid amide trifluoroacetate Following the same procedure as in Example 220, step a, reaction of 4-bromo-3-methyl-benzamide (200 mg, 0.93 mmol), 4,4,5,5-tetramethyl-1,3,2-dioxaborolane (0.41 mL, 2.8 mmol, Aldrich Chemical Company), PdCl2(PPh3)2 (65 mg, 0.093 mmol, Strem Chemicals Inc, Newburyport, Mass.), Et3N (700 μL, 46 mmol), and dioxane (5 mL) afforded 140 mg of a brown oil (58%) after purification (SiO2, flash elution: 30% EtOAc in hexanes. The above boronate ester (140 mg, 0.54 mmol) was reacted according to the procedure used in Example 1, step c, with [4-(3-bromo-benzenesulfonyl)-5-methylsulfanyl-thiophen-2-yl]-imino-methyl}-carbamic acid tert-butyl ester (88 mg, 0.18 mmol, as prepared in Example 27, step c), tetrakis(triphenylphosine)palladium(0) (52 mg, 0.05 mmol, Strem Chemicals Inc, Newburyport, Mass.), Na2CO3 (0.7 mL, 2 M), and toluene/EtOH mixture (2:1, 2.1 mL) to afford [4-(4'-Carbamoyl-2'-methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophen-2-yl]-imino-methyl}-carbamic acid tert-butyl ester after purification (preparative TLC, 1:3 EtOAc/hexanes, 3*1000μ SiO2 plate). ESI-MS (m/z): Calcd. for C25H27N3O5S3: 545.7; found: 446.1 (M-Boc).
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