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[ CAS No. 1798-85-2 ] {[proInfo.proName]}

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Chemical Structure| 1798-85-2
Chemical Structure| 1798-85-2
Structure of 1798-85-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1798-85-2 ]

CAS No. :1798-85-2 MDL No. :MFCD01070823
Formula : C9H9Br Boiling Point : -
Linear Structure Formula :- InChI Key :BCBNVQYWODLZSI-UHFFFAOYSA-N
M.W : 197.07 Pubchem ID :3282672
Synonyms :

Calculated chemistry of [ 1798-85-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.61
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.93
Solubility : 0.0229 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0431 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0276 mg/ml ; 0.00014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.45

Safety of [ 1798-85-2 ]

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

Application In Synthesis of [ 1798-85-2 ]

* 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 [ 1798-85-2 ]

[ 1798-85-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 124-38-9 ]
  • [ 1798-85-2 ]
  • [ 1129-06-2 ]
YieldReaction ConditionsOperation in experiment
43% 1.0 M Diethyl zinc in hexanes (27.3 ml, 27.3 mmol) was added to a solution of 2,4, 6- [TRICHLOROPHENOL] (5.4g, 27.3 mmol) in dichloromethane (100 ml) at-40C. After stirring for 15 minutes, diiodo-methane (2.2 mL, 27.3 mmol) was added at-40C and stirred for an additional 15 minutes. 1-Bromo-3-vinyl-benzene (2.5 g, 13.7 mmol) was then added to the reaction mixture, allowed to warm to room temperature, and left stirring overnight. The reaction mixture was diluted with dichloromethane, washed with 1N [HC1] (2X), saturated sodium bicarbonate (2X), saturated sodium sulfite, 1N sodium hydroxide, and saturated brine, dried over magnesium sulfate, filtered and concentrated. GC-MS revealed that the reaction mixture contained [L-BROMO-3-CYCLOPROPYL-BENZENE] and 1-bromo-3-vinyl-benzene. To remove the bromo-3-vinyl-benzene, the crude mixture was reacted with potassium permanganate. A solution of potassium permanganate/water (1.5 g/20 mL) was added drop-wise to a solution of the crude mixture [(-3.] 5 g) in THF (40 mL) at [0C] and then allowed to warm to room temperature. After 1 hour, the reaction was diluted with diethyl ether, washed with water and saturated brine, dried over anhydrous sodium sulfate filtered and concentrated. Purication by flash column chromatography eluted with 100 hexanes afforded [1-BROMO-3-CYCLOPROPYL-BENZENE] (2.20g, [81%).] 1.6 M n-Butyllithium in hexanes (3.2 mL, 5.1 mmol) was added drop-wise to a solution of [L-BROMO-3-CYCLOPROPYL-BENZENE] [AT-78C] and stirred for 1 hour. This reaction mixture was then transferred via canula to a 250 mL round bottom flask equipped with a stirrer bar approximately [1/4 FULL] of solid carbon dioxide and stirred and for 1 hour. The reaction mixture was concentrated and then the residue was diluted with water. The aqueous layer was washed with dichloromethane [(3X),] acidified with 1 N [HC1] to [PH-2,] and extracted with ethyl acetate. The organic phase was washed with water and saturated brine, dried over anhydrous sodium sulfate, filtered and concentrated to afford 3-cyclopropyl-benzoic (356 mg, 43%, white [SOLID). IH NMR (DMSO), 6] (ppm): 12.90 (bs, 1H), 7.71 (d, 1H), 7.64 (s, 1H), 7.34 (m, 2H), 2.01 (m, 1H), 0.99 (m, 2H), 0.70 (m, 2H).
  • 2
  • [ 1798-85-2 ]
  • [ 544-92-3 ]
  • [ 54134-94-0 ]
  • 3
  • [ 1798-85-2 ]
  • [ 544-92-3 ]
  • [ 1129-06-2 ]
  • 4
  • [ 1798-85-2 ]
  • [ 75-07-0 ]
  • [ 40641-99-4 ]
  • 5
  • [ 1798-85-2 ]
  • [ 67-64-1 ]
  • [ 19936-13-1 ]
  • 6
  • β-<N,N-dimethylamino>-3-bromopropiophenone hydrochloride [ No CAS ]
  • [ 1798-85-2 ]
  • 7
  • 4-Brom-2-cyclopropylanilin-hydrochlorid [ No CAS ]
  • [ 1798-85-2 ]
  • 8
  • [ 1798-85-2 ]
  • [ 1206522-33-9 ]
YieldReaction ConditionsOperation in experiment
<strong>[1798-85-2]Bromo-3-cyclopropyl-benzene</strong> (1.0 g, 5.1 mmol) [prep.: J. Org. Chem. vol. 41, 2262-6 (1976)] was dissolved in dry THF/diethyl ether (1:1, 30 ml) under an argon atmosphere and cooled to -78 C. BuLi (1.6 M in hexanes, 3.2 ml, 5.1 mmol) was added dropwise and the reaction mixture was further stirred at low temperature for 15 min. This reaction mixture was added via cannula to a SO2 gas saturated solution of diethyl ether (20 ml) precooled to -78 C. The reaction mixture was stirred overnight at room temperature and concentrated under reduced pressure. The crude intermediate was suspended in n-hexane (4A sieves dried, 20 ml) and chilled (ice-water). A solution of sulfuryl chloride (0.3 ml, 3.6 mmol) in dry hexane (8 ml) was added dropwise to the stirred suspension and then the cold bath was removed. After 90 min at room temperature the reaction mixture was filtered (Speedex pad) and the filtrate was concentrated under reduced pressure to yield a yellow oil: 0.6 g, (67%) GC-MS: M=216.
  • 9
  • [ 1798-85-2 ]
  • [ 1017264-51-5 ]
YieldReaction ConditionsOperation in experiment
To a solution of 0.985 g <strong>[1798-85-2]1-bromo-3-cyclopropyl-benzene</strong> in 5 ml tetrahydrofuran was drop wise added at -78 C. 2.81 ml of a 1.6M solution of n-butyllithium in hexane. The mixture was stirred at -78 C. for 1.5 h. To the resulting suspension was added drop wise an excess (ca 1.5 ml) of sulfur dioxide (condensed with a dry ice cooling trap) and the mixture was allowed to taw to room temperature. The resulting suspension was stirred at room temperature for 45 min. The solid was collected by filtration washed with heptane and dried under high vacuum to constant weight to yield 0.67 g of a light yellow solid. This material was dissolved in 5.0 ml water and 0.467 g sodium acetate and 0.604 g hydroxylamine-O-sulfonic acid was added. The reaction mixture was stirred for 30 min at ambient temperature whereby a precipitate formed. The solid was collected and washed with water and dried to constant weight to yield 0.44 g of the title compound as a light yellow solid melting at 71.5-72.9 C.
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