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[ CAS No. 5122-94-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5122-94-1
Chemical Structure| 5122-94-1
Structure of 5122-94-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5122-94-1 ]

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Product Details of [ 5122-94-1 ]

CAS No. :5122-94-1 MDL No. :MFCD00093311
Formula : C12H11BO2 Boiling Point : -
Linear Structure Formula :(C6H5)(C6H4)B(OH)2 InChI Key :XPEIJWZLPWNNOK-UHFFFAOYSA-N
M.W : 198.03 Pubchem ID :151253
Synonyms :

Calculated chemistry of [ 5122-94-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.7
TPSA : 40.46 ?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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.168 mg/ml ; 0.000849 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.226 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0307 mg/ml ; 0.000155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 5122-94-1 ]

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 [ 5122-94-1 ]

* 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 [ 5122-94-1 ]

[ 5122-94-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 5122-94-1 ]
  • [ 82632-80-2 ]
  • 2,3,6,7,10,11-hexakis(biphenyl-4-yl)triphenylene [ No CAS ]
  • 2
  • [ 5122-94-1 ]
  • [ 87597-27-1 ]
  • [ 870244-18-1 ]
YieldReaction ConditionsOperation in experiment
The mixture of 5-bromo-imidazo[1,2-a]pyrazine-2-carboxylic acid ethyl ester (0.3 g, 0.0011 mol), 3-biphenyl boronic acid (0.329 g, 0.0017 mol), (2',6'-dimethoxy-biphenyl-2-yl)- dicyclopentadienyl-phosphane (0.091 g, 0.00022 mol), palladium acetate (0.025g, 0.00011 mol) and potassium phosphate (0.71 g, 0.0033 mol) in terahydrofuran (7 mL) was stirred at ambient temperature under continuous nitrogen flow for 20 hours. A solution of lithium hydroxide monohydrate (0.2g, 0.0048 mol) in 5 mL of water was added and the stirring at ambient temperature was continued for another 4 hours. The solvents were removed and the residue was subjected to to preparative RP-HPLC (10% to 40% acetonitrile/0.05M aqueous ammonium acetate, buffered to pH 4.5, over 30 min at 21 mL/min; No. = 254 nm; Microsorb C18, 100 A, 5 mum, 250 x 46 mm column) to yield 5-biphenyl-4-ylmethyl-imidazo[1,2- a] pyrazine-2-carboxylic acid (0.049 g, 0.00016 mol) as an off-white solid. Retention time - 1.22 min., RP-HPLC (30% to 95% acetonitrile/0.01M aqueous ammonium acetate, buffered to pH 4.5, over 4.5 min at 0.8 mL/min; No. = 190-700 nm; Genesis C18,120 A, 4 mum, 33 x 4.6 mm column.). m/z: (M - H)-314.
  • 3
  • [ 335349-57-0 ]
  • [ 5122-94-1 ]
  • [ 1224840-93-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;FibreCat; In ethanol; water; at 110℃; for 0.13333299999999998h;Microwave irradiation; A 5 mL Biotage microwave vial was charged with FibreCat (Aldrich, 0.4 mmol/g; 37.5 mg, 3 mol%) and biphenyl-4- boronic acid (1 19.0 mg, 0.600 mmol). A solution of S-chloro^-iodo^-nitro-phenylamine (Intermediate 1, 149.0 mg, 0.500 mmol) in EtOH (4.4 mL) was added followed by IM aqueous K2CO3 (0.6 mL). The vial was heated in a microwave synthesizer (Biotage Initiator) at 1100C for 8 min. Contents of the vial were diluted with EtOAc (2 mL) and filtered. The resulting precipitate was washed with EtOAc (three times, 2 mL). The filtrate and washes were combined and evaporated to dryness in vacuo. The residue was dissolved in EtOAc (4 mL), washed with 1 M aqueous K2CO3 (twice, 1 mL) and evaporated to dryness in vacuo to give an orange-yellow solid. LR-MS (API-ES): calculated for Ci8Hi3ClN2O2 324.1, observed m/e 367.2 (100%), 347.0 ((M + Na)+, 325.0 (M + H)+, (Rt 3.56 min). The crude product was used in the next step without further purification.
  • 4
  • [ 5122-94-1 ]
  • [ 4506-66-5 ]
  • [ 1309370-65-7 ]
  • 5
  • [ 1333240-17-7 ]
  • [ 5122-94-1 ]
  • 2-(4-biphenyl)-4,5-dimethoxypyrimidine [ No CAS ]
  • 6
  • [ 88-12-0 ]
  • [ 383-62-0 ]
  • [ 5122-94-1 ]
  • ethyl 4-([1,1'-biphenyl]-4-yl)-2,2-difluoro-4-(2-oxopyrrolidin-1-yl)butanoate [ No CAS ]
  • 7
  • [ 88-12-0 ]
  • [ 383-62-0 ]
  • [ 5122-94-1 ]
  • C22H23F2NO3 [ No CAS ]
  • C22H23F2NO3 [ No CAS ]
  • 8
  • [ 4271-26-5 ]
  • [ 383-62-0 ]
  • [ 5122-94-1 ]
  • ethyl 4-([1,1'-biphenyl]-4-yl)-2,2-difluoro-4-(2-oxooxazolidin-3-yl)butanoate [ No CAS ]
  • 9
  • [ 23351-91-9 ]
  • [ 5122-94-1 ]
  • [1,1';4',1'']terphenyl-3,5-dicarboxylic acid [ No CAS ]
  • 11
  • [ 5122-94-1 ]
  • [ 39549-79-6 ]
  • 2-([1,1'-biphenyl]-4-yl)-7-methyl-2,3-dihydrobenzo[d][1,3,2]diazaborinin-4(1H)-one [ No CAS ]
  • 12
  • [ 381-98-6 ]
  • [ 5122-94-1 ]
  • C16H13F3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
109 mg With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver(l) oxide; In tert-Amyl alcohol; at 50℃; for 20h;Inert atmosphere; General procedure: Amixture of phenylboronic acid (1a) (1 mmol, 122 mg), alpha-trifluoromethylacrylicacid (2) (0.5 mmol, 70 mg), [Cp*RhCl2]2 (0.01 mmol, 6 mg), AgSbF6 (0.1 mmol, 34mg), Ag2O (1 mmol, 232 mg), and 1-methylnaphthalene (ca. 40 mg) as internal standard was stirred in tert-amylalcohol (3 ml) under argon at 50 C for 20 h.Then the reaction mixture was diluted by ethyl acetate (30 ml). The organiclayer was washed by 1 N HCl(30 ml), water 30 (ml), and brine (30 ml) and driedover Na2SO4. After evaporation of the solvents under vacuum, product 3a? (101 mg,93%) was isolated by column chromatography on silica gel usinghexane/EtOAc/AcOH=90/9/1 (v/v/v) as eluent.
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