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[ CAS No. 14154-42-8 ] {[proInfo.proName]}

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Chemical Structure| 14154-42-8
Chemical Structure| 14154-42-8
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Quality Control of [ 14154-42-8 ]

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Product Details of [ 14154-42-8 ]

CAS No. :14154-42-8 MDL No. :MFCD00049386
Formula : C32H16AlClN8 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 574.96 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 14154-42-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 27
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 186.7
TPSA : 87.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.16
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 7.04
Log Po/w (SILICOS-IT) : 8.2
Consensus Log Po/w : 4.56

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.39
Solubility : 0.00000234 mg/ml ; 0.0000000041 mol/l
Class : Poorly soluble
Log S (Ali) : -8.81
Solubility : 0.000000892 mg/ml ; 0.0000000016 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.54
Solubility : 0.0000000002 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.88

Safety of [ 14154-42-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14154-42-8 ]

* 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 [ 14154-42-8 ]

[ 14154-42-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 7446-70-0 ]
  • [ 91-15-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
92.5% With 1-Chloronaphthalene; In water; acetone; toluene; at 70 - 240℃; for 10h; Synthesis Example 5 Synthesis of chloroaluminum phthalocyanine (A method described in Synthesis Example 1 of Japanese Patent Kokai Publication No. H9(1997) 217020) Phthalonitrile (180.0 g, (1.41 mol)), 900 ml of 1-chloronaphthalene and 47.0 g (0.353 mol) of aluminum (III) chloride were charged into a four-necked flask, and heated and stirred under reflux at 240C for 6 hours. Thereafter, the reflux was stopped and the mixture was allowed to cool to a temperature of approximately 130C, and thereafter was filtered under heating, sprinkled and washed with 1800 ml of hot toluene (100C), 80 ml of toluene and 900 ml of acetone, and substituted with 100 ml of toluene. The obtained cake was stirred and refluxed in 750 ml of toluene for 3 hours, thereafter filtered under heating at 100C, and thereafter was washed with 1800 ml of hot toluene (100C), 180 ml of toluene and 900 ml of acetone, and the solvent was substituted with 400 ml of water. The obtained cake was added to 4500 ml of water and heat-dispersed at 70C for 1 hour. After being filtered under heating, the obtained cake was washed with 900 ml of acetone and 1000 ml of water, and dried at 70C to obtain 187.6 g of chloroaluminum phthalocyanine ClAlPc (yield: 92.5%).
92.5% Synthesis Example 7 Synthesis of chloroaluminum phthalocyanine ClAlPc (A method described in Synthesis Example 1 of Japanese Patent Laid-Open Publication No. H9(1997) 217020) 180.0 g (1.41 mol) of phthalonitrile, 900 ml of 1-chloronaphthalene and 47.0 g (0.353 mol) of aluminum (III) chloride were charged into a four-necked flask, and heated and stirred under reflux at a temperature of 240C for 6 hours. Thereafter, the reflux was stopped and the mixture stood to cool to a temperature of approximately 130C, and thereafter was filtered under heating, sprinkled and washed with 1800 ml of hot toluene (100C), 80 ml of toluene and 900 ml of acetone, and substituted with 100 ml of toluene. The obtained cake was stirred and refluxed in 750 ml of toluene for 3 hours, thereafter filtered under heating at a temperature of 100C, and thereafter was washed with 1800 ml of hot toluene (100C), 180 ml of toluene and 900 ml of acetone, and the solvent was substituted with 400 ml of water. The obtained cake was added to 4500 ml of water and heat-dispersed at a temperature of 70C for 1 hour. After being filtered under heating, the obtained cake was washed with 900 ml of acetone and 1000 ml of water, and dried at a temperature of 70C to obtain 187.6 g of chloroaluminum phthalocyanine ClAlPc (yields 92.5%).
84.5% at 200℃; for 15h; Example 1 Comparative Method-No Ammonium Salt A chloroaluminum phthalocyanine pigment (Pigment 1) was prepared by adding 614.4 g phthalonitrile, 160.0 g anhydrous aluminum(III) chloride and 3248 g dichlorotoluenes (isomer mixture) to a 4 L glass kettle. The reaction mixture was stirred as the temperature was raised to 200 C. over a period of two hours and maintained for an additional 13 hours at 200 C. before cooling to room temperature. After cooling, the solvent was removed by vacuum distillation to obtain a crude phthalocyanine reaction product. The crude phthalocyanine reaction product was purified by preparing a slurry in 2.5 L of 1% aqueous sulfuric acid and heating to 90 C. for two hours with stirring, followed by filtration at 90 C., washing with water until the filtrate was neutralized, and drying at 80 C. to obtain 582.35 g (84.5%) of a purified reaction product.
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In pentan-1-ol; at 136℃; for 5h; 225 parts of phthalodinitrile and 78 parts of aluminum chloride anhydride were added to 1250 parts of n-amyl alcohol in a reaction vessel and stirred. To this, 266 parts of DBU (1,8-Diazabicyclo [5.4.0] undec-7-ene) was added, the temperature was raised and refluxed at 136 C. for 5 hours. The reaction solution cooled to 30 C. with stirring was injected into a mixed solvent of 5000 parts of methanol and 10000 parts of water under stirring to obtain a blue slurry. The slurry was filtered, washed with a mixed solvent of 2000 parts of methanol and 4000 parts of water, and dried to obtain 135 parts of chloroaluminum phthalocyanine

  • 2
  • [ 14154-42-8 ]
  • [ 7732-18-5 ]
  • PcAl-O-TiPc [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.8% Concentrated sulfuric acid (176 g) was cooled to a temperature of 5C or less and a mixture of 2.9 g (0.005 mol) of <strong>[14154-42-8]chloroaluminum phthalocyanine</strong> and 2.9 g (0.005 mol) of titanylphthalocyanine was added thereto with keeping the temperature thereof, and was stirred at 5C for 2 hours. The mixture was dropped into 0.4L water and 0.8L of ice at 10C or less and dispersed for 2 hours. After standing for a while, the mixture was filtered under reduced pressure, and the obtained wet cake was sprinkled and washed with 2.0L of water. The wet cake and 0.7L of water were charged into a 2L beaker and dispersed at room temperature for 2 hours. After being filtered under reduced pressure, 1.5L of water was sprinkled on the obtained wet cake so as to wash. The wet cake, 0.2L of water and 0.15L of 25%-aqueous ammonia were charged into a 1L separable flask and dispersed at room temperature for 6 hours. After being filtered under reduced pressure, 1.5L of hot water and 1.5L of ion-exchanged water were sprinkled on the obtained wet cake so as to wash. The wet cake (30.4 g) was dried at 70C to obtain 4.8 g of blue solid represented by the following formula (yield: 84.8%). [] The results of elemental analysis of this compound (PcAl-O-TiPc, molecular weight: 1132.90) are shown in Table 4. [Table 4] CHNAlTiCalculated Value67.852.9419.782.384.23Found Value66.172.3918.352.244.90 An XRD spectrum of this compound is shown in Fig. 5. In addition, a mass spectrum of this compound by TOF-MS is shown in Fig. 6.
  • 3
  • [ 14154-42-8 ]
  • [ 7732-18-5 ]
  • PcAl-O-VPc [ No CAS ]
YieldReaction ConditionsOperation in experiment
89.8% Concentrated sulfuric acid (352 g) was cooled to a temperature of 5C or less and a mixture of 5.8 g (0.010 mol) of <strong>[14154-42-8]chloroaluminum phthalocyanine</strong> and 5.8 g (0.010 mol) of vanadyl phthalocyanine was added thereto with keeping the temperature thereof, and was stirred at 5C for 2 hours. This mixture was dropped into 0..5L water and 1.5L of ice at 10C or less and dispersed for 2 hours. After standing for a while, the mixture was filtered under reduced pressure, and the obtained wet cake was sprinkled and washed with 1.0L of water. The wet cake and 1.4L of water were charged into a 3L beaker and dispersed at room temperature for 2 hours. The wet cake, 0.4L of water and 0.2L of 25%-aqueous ammonia were charged into a 1L separable flask and dispersed at room temperature for 6 hours. After being filtered under reduced pressure, 1.5L of hot water and 1.5L of ion-exchanged water were sprinkled on the obtained wet cake so as to wash. The wet cake was dried at 70C to obtain 10.2 g of blue solid represented by the following formula (yield: 89.8%). [] The results of elemental analysis of this compound (PcAl-O-VPc, molecular weight: 1135.98) are shown in Table 5. [Table 5] CHNAlVCalculated Value67.672.9319.732.384.48Found Value69.432.4919.142.204.58
  • 4
  • [ 14154-42-8 ]
  • [ 7732-18-5 ]
  • μ-oxo aluminum/gallium phthalocyanine dimer [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% Concentrated sulfuric acid (357 g) was cooled by ice-methanol to a temperature of 5C or less and a mixture of 6.17 g (0.01 mol) of chlorogallium phthalocyanine obtained in Synthesis Example 4 and 5.75 g (0. 01 mol) of <strong>[14154-42-8]chloroaluminum phthalocyanine</strong> obtained in Synthesis Example 5 was added with keeping the temperature thereof, and was stirred at 5C or less for 2 hours. This was poured onto 1400 g of ice/600 ml of water while being stirred at 10C or less, and further dispersed for 1 hour after the pouring was completed. After standing for a while, the supernatant was removed and filtered. The cake was washed with 2000 ml of water, and dispersed into 1800 ml of water and suction-filtered. The cake was washed with 800 ml of water. The water-washed cake was added to 550 ml of hot water and 66 ml of 25%-aqueous ammonia and dispersed under reflux for 6 hours. After being filtered, the cake was washed with 600 ml of hot water (60C) and 1650 ml of ion exchange water (IEW). When pH and conductivity of the filtrate are an equal level to those of the ion exchange water, the cake was dried at 70C to obtain 10.5 g of blue solid (yield: 89.8%). Then, 9.0 g of the obtained blue solid and 150 ml of o-dichlorobenzene were charged into a 300 ml flask, and the obtained mixture was stirred at 170 to 180C. This mixture was refluxed and stirred for 10 hours with removing water to be produced. After being filtered under heating at 130C, the obtained wet cake was sprinkled and washed sequentially with 225 ml of hot DMF (110C), 45 ml of DMF, 90 ml of methanol and 225 ml of IEW, thereafter the obtained cake was dried at 70C to obtain 8.4 g (yield: 95%) of a solid including a mu-oxo aluminum/gallium phthalocyanine dimer (PcAl-O-GaPc) in a form of mixed polymorph.
  • 7
  • [ 14154-42-8 ]
  • [ 62905-64-0 ]
  • 9
  • [ 14154-42-8 ]
  • [ 791-28-6 ]
  • AlCl((C6H5)3PO)(C6H4C2N2)4 [ No CAS ]
  • 10
  • [ 14154-42-8 ]
  • tetrabutylammonium nitrite [ No CAS ]
  • [ 177902-08-8 ]
  • 11
  • [ 109-99-9 ]
  • [ 14154-42-8 ]
  • phthalocyaninato(aluminum)bis(tetrahydrofuran) [ No CAS ]
  • 12
  • [ 14154-42-8 ]
  • [ 100-66-3 ]
  • phthalocyaninato(aluminum)bis(anisole) [ No CAS ]
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