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[ CAS No. 871696-12-7 ] {[proInfo.proName]}

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Chemical Structure| 871696-12-7
Chemical Structure| 871696-12-7
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Quality Control of [ 871696-12-7 ]

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Product Details of [ 871696-12-7 ]

CAS No. :871696-12-7 MDL No. :MFCD30187269
Formula : C30H43B2NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VUJPSYQJTJSPOI-UHFFFAOYSA-N
M.W : 503.29 Pubchem ID :25150161
Synonyms :

Calculated chemistry of [ 871696-12-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.6
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 157.69
TPSA : 41.85 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.58
Log Po/w (WLOGP) : 5.97
Log Po/w (MLOGP) : 3.39
Log Po/w (SILICOS-IT) : 4.92
Consensus Log Po/w : 4.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.53
Solubility : 0.0000147 mg/ml ; 0.0000000293 mol/l
Class : Poorly soluble
Log S (Ali) : -8.3
Solubility : 0.00000255 mg/ml ; 0.0000000051 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.56
Solubility : 0.000000138 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.43

Safety of [ 871696-12-7 ]

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

Application In Synthesis of [ 871696-12-7 ]

* 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 [ 871696-12-7 ]

[ 871696-12-7 ] Synthesis Path-Downstream   1~9

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  • [ 126218-83-5 ]
  • [ 1088098-08-1 ]
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  • [ 61676-62-8 ]
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  • 3
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  • 5-bromo-10,15,20-tris(4-methylphenyl)porphyrin [ No CAS ]
  • 3-(5',10',15'-tris(4-methylphenyl)-20'-yl)-6-[4',4',5',5'-tetramethyl(1',3',2')dioxaborolan-2'-yl]-9-hexyl-carbazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; at 80℃; for 18.0h;Inert atmosphere; Porphyrin 5 (50 mg, 0.08 mmol), borylated carbazole 18 (190 mg, 0.38 mmol), and K3PO4 (322 mg, 1.52 mmol) were charged to a 50 mL Schlenk tube and dried under high vacuum for 20 min. THF (10 mL) was added and the solution was degassed via three freeze-pump-thaw cycles. Pd(PPh3)4 (8.8 mg, 0.01 mmol) was added, the reaction heated to 80 °C under argon and left to stir at this temperature for 18 h. Solvents removed in vacuo, the residue dissolved in CH2Cl2 and washed with saturated NaHCO3, brine and H2O. Organic layers dried over MgSO4 and solvents removed in vacuo. Residue filtered through a plug of silica using CH2Cl2/hexane (1:1) and CH2Cl2 as eluent to give three fractions. Solvents removed to yield purple product 20 (40 mg, 55percent, 0.04 mmol). Mp=220 °C; 1H NMR (400 MHz, CDCl3): deltaH=-2.67 (s, 2H, NH), 0.78 (t, 3JH-H=14.2 Hz, 3H, CH3), 0.87-0.92 (m, 2H, CH2), 1.25-1.30 (m, 4H, CH2), 1.49 (s, 12H, CH3), 1.96-2.02 (m, 2H, CH2), 2.73 (s, 6H, tolyl-CH3), 2.75 (s, 3H, tolyl-CH3), 4.49 (t, 3JH-H=14.2 Hz, 2H, CH2), 7.56-7.60 (m, 6H, tolyl-H), 7.87 (d, 3JH-H=7.8 Hz, 1H, carbazole-H), 8.07 (s, 1H, carbazole-H), 8.14 (d, 3JH-H=8.3 Hz, 6H, tolyl-H), 8.29 (s, 1H, carbazole-H), 8.38 (d, 3JH-H=7.8 Hz, 1H, carbazole-H), 8.45 (d, 3JH-H=7.8 Hz, 1H, carbazole-H), 8.87-8.92 (m, 8H, beta-H) ppm; 13C NMR (100 MHz, CDCl3): deltaC=13.9, 21.6, 22.6, 25.0, 27.1, 29.7, 31.6, 43.2, 83.9, 115.6, 115.9, 118.4, 119.9, 120.2, 120.8, 121.9, 125.4, 126.7, 127.4, 130.9, 134.5, 137.3, 139.3, 139.9, 130.4, 140.7 ppm; FT-IR (ATR): nu=3316, 2922, 2853, 1725, 1625, 1560, 1451, 1333, 1259, 1143, 1080, 965, 798, 733, 687 cm-1; UV-vis (CH2Cl2): lambdamax (log )=424 (5.60), 518 (4.49), 553 (4.36), 592 (4.27), 649 nm (4.26); HRMS (ESI) [C65H63N5O2B+H]: calcd 956.5075, found 956.5072.
  • 4
  • [ 871696-12-7 ]
  • 5-bromo-10,15,20-triphenylporphyrin [ No CAS ]
  • 3-(5',10',15'-triphenylporphyrin-20-yl)-6-[4',4',5',5'-tetramethyl(1',3',2')dioxaborolan-2'-yl]-9-hexyl-carbazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; at 80℃; for 18.0h;Inert atmosphere; Porphyrin 4 (50 mg, 0.08 mmol), borylated carbazole 18 (90 mg, 0.18 mmol), and K3PO4 (343 mg, 1.62 mmol) were charged to a 50 mL Schlenk tube and dried under high vacuum for 20 min. THF (10 mL) was added and the solution was degassed via three freeze-pump-thaw cycles. Pd(PPh3)4 (9.4 mg, 0.01 mmol) was added, the reaction heated to 80 °C under argon and left to stir at this temperature for 18 h. Solvents removed in vacuo, the residue dissolved in CH2Cl2 and washed with saturated NaHCO3, brine, and H2O. Organic layers dried over MgSO4 and solvents removed in vacuo. Residue subjected to column chromatography (CH2Cl2/hexane 1:1) to yield purple product, which was recrystallized from CH2Cl2/MeOH to give purple crystals 19 (46 mg, 62percent, 0.05 mmol). Mp=231 °C; 1H NMR (600 MHz, CDCl3): deltaH=-2.65 (s, 2H, NH), 0.78 (t, 3JH-H=13.6 Hz, 3H, CH3), 0.88-0.92 (m, 2H, CH2), 1.23-1.28 (m, 2H, CH2), 1.56 (s, 12H, CH3), 1.97-2.02 (m, 4H, CH2), 4.47-4.50 (m, 2H, CH2), 7.63 (d, 3JH-H=8.3 Hz, 1H, carbazole-H), 7.76-7.80 (m, 9H, Ph-H), 7.87 (d, 3JH-H=7.6 Hz, 1H, carbazole-H), 8.16 (d, 3JH-H=7.9 Hz, 2H, carbazole-H), 8.26 (d, 3JH-H=7.6 Hz, 6H, Ph-H), 8.38 (d, 3JH-H=7.6 Hz, 1H, carbazole-H), 8.45 (d, 3JH-H=7.6 Hz, 1H, carbazole-H), 8.86-8.88 (m, 6H, beta-H), 8.93 (d, 3JH-H=3.8 Hz, 2H, beta-H) ppm; 13C NMR (150 MHz, CDCl3): deltaC=13.9, 22.4, 24.8, 26.8, 29.0, 31.4, 43.1, 83.7, 107.7, 114.9, 115.3, 115.8, 118.3, 118.9, 119.5, 120.0, 120.9, 121.7, 121.8, 125.0, 125.3, 126.5, 127.5, 131.1, 134.4, 139.7, 140.1, 140.6, 140.7, 142.1 ppm; FT-IR (ATR): nu=3311, 3053, 2927, 2855, 1624, 1597, 1560, 1430, 1332, 1243, 1143, 1078, 964, 797, 727, 699, 686 cm-1; UV-vis (CH2Cl2): lambdamax (log )=422 (5.13), 515 (4.22), 552 (4.17), 592 (4.15), 655 nm (4.09); HRMS (MALDI LD+) [C62H57N5O2B+H]: calcd 914.4605, found 914.4604.
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  • borolane [ No CAS ]
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  • [ 92-86-4 ]
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  • [ 439797-69-0 ]
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  • [ 136630-39-2 ]
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  • [ 871696-12-7 ]
  • [ 1519104-48-3 ]
  • [ 1519104-40-5 ]
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