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[ CAS No. 119389-05-8 ] {[proInfo.proName]}

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Chemical Structure| 119389-05-8
Chemical Structure| 119389-05-8
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Product Details of [ 119389-05-8 ]

CAS No. :119389-05-8 MDL No. :MFCD10574892
Formula : C16H8O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UPGRRPUXXWPEMV-UHFFFAOYSA-N
M.W : 248.23 Pubchem ID :11053989
Synonyms :

Calculated chemistry of [ 119389-05-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.61
TPSA : 43.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 3.57
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0185 mg/ml ; 0.0000746 mol/l
Class : Moderately soluble
Log S (Ali) : -4.22
Solubility : 0.015 mg/ml ; 0.0000605 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.07
Solubility : 0.0021 mg/ml ; 0.00000847 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.63

Safety of [ 119389-05-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 119389-05-8 ]

* 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 [ 119389-05-8 ]

[ 119389-05-8 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 2657-87-6 ]
  • [ 2420-87-3 ]
  • [ 10526-07-5 ]
  • [ 119389-05-8 ]
  • polymer; monomer(s); 3,3',4,4'-biphenyltetracarboxylic dianhydride; 3,4'-oxydianiline; 1,3-bis(3-aminophenoxy)benzene; 4-phenylethynylphthalic anhydride [ No CAS ]
  • 2
  • [ 86-90-8 ]
  • [ 536-74-3 ]
  • [ 119389-05-8 ]
YieldReaction ConditionsOperation in experiment
70.6 - 82.3% Product distribution / selectivity; Comparative Example 1; Compound No. 10: Synthesis of: 4-phenyl ethynyl phthalic anhydride 10 by Using the Method as Described in the Above-Described Patent Document No. 3 (JP-A No. 2003-73372); In accordance with the method as described in Patent Document No. 3, 4-phenyl ethynyl phthalic anhydride was synthesized from 4-bromophthalic anhydride and phenyl acetylene. The resultant 4-phenyl ethynyl phthalic anhydride was yellowish brown crystalline powder. The yield thereof was 79.1percent. Physical properties were as follows (measurement conditions were the same as those in Example 3): Melting point: 149.1 to 149.8° C.; Turbidity: 8.1 ppm; Visible light absorption: 0.058 (400 nm), 0.015 (450 nm); and GC purity: 97.5percent.; Comparative Example 2; Synthesis of 4-phenyl ethynyl phthalic anhydride by Using the Method as Described in the Above-Described Patent Document No. 2; In accordance with the method as described in Example 1 of Patent Document No. 2 (JP-A No. 11-180970), 4-phenyl ethynyl phthalic anhydride was synthesized from 4-bromophthalic anhydride and phenyl acetylene. The resultant 4-phenyl ethynyl phthalic anhydride was pale yellow crystalline powder. Physical properties were as follows (measurement conditions were the same as those in Example 3). The yield of the product was 82.3percent: Melting point: 151.1 to 151.8° C.; Turbidity: 10.5 ppm; Visible light absorption: 0.050 (400 nm), 0.022 (450 nm); and GC purity: 98.7percent;. Comparative Example 3; Synthesis of 4-phenyl ethynyl phthalic anhydride by Using the Method as Described in Non-Patent Document No. 2; In accordance with the method as described in Non-Patent Document No. 2 (Polymer, vol. 35, pp. 4858, 1994), 4-phenyl ethynyl phthalic anhydride was synthesized from 4-bromophthalic anhydride and phenyl acetylene. The resultant 4-phenyl ethynyl phthalic anhydride was pale yellow crystalline powder. Physical properties were as follows (measurement conditions were the same as those in Example 3). The yield of the product was 70.6percent: Melting point: 150.5 to 151.1° C.; Turbidity: 12.1 ppm; Visible light absorption: 0.049 (400 nm), 0.023 (450 nm); and GC purity: 98.8percent.
  • 3
  • [ 865354-04-7 ]
  • [ 119389-05-8 ]
YieldReaction ConditionsOperation in experiment
94% 4-phenyl ethynyl dimethyl phthalate (33.6 g) was suspended in a mixed medium comprising water and methanol and a 25percent by mass aqueous solution of sodium hydroxide (40 g) was dropwise added thereto with stirring. The resultant reaction mixture was stirred at 60° C. for 3 hours and, then, after confirming the completion of the reaction, cooled to the inside temperature of 30° C. Thereafter, 1 g of active carbon was added thereto, and, then, stirred for 30 minutes maintaining the same temperature. The resultant mixture was filtered to remove the active carbon, and rinsed with water. The filtrate and a rinsing solution were combined and, then, toluene and ethyl acetate were added to the resultant mixture. Concentrated hydrochloric acid (28 g) was dropwise added to the resultant 2-layered reaction mixture. The mixture was stirred for 30 minutes at room temperature and was allowed to stand, so that an organic layer containing 4-phenyl ethynyl phthalic acid was separated. After partially concentrating the organic layer, acetic anhydride (17 g) was added thereto, and the reaction mixture was refluxed with heating for 4 hours. After the reaction was completed, the resultant reaction mixture was cooled, so that 4-phenyl ethynyl phthalic anhydride was precipitated as a crystal. The crystal was filtered, rinsed and dried, to thereby obtain 26.6 g of 4-phenyl ethynyl phthalic anhydride as a pale yellow crystal. The yield was 94percent on the basis of 4-phenyl ethynyl dimethyl phthalate. Physical properties of the substance thus obtained were as follows: Melting point: 152.1 to 152.3° C.; IR vmax (KBr): 3070 (w), 2200 (m), 1775 (w), 1770 (s), 1755 (vs), 1620 (s), 1495 (m), 1340 (m), 1240 (vs), 940 (m), 900 (vs) cm-1;
  • 4
  • 4-phenylethynylphthalic acid [ No CAS ]
  • [ 119389-05-8 ]
YieldReaction ConditionsOperation in experiment
With acetic anhydride; In toluene; for 4h;Heating / reflux;Product distribution / selectivity; An entire amount of the thus-obtained crystal was suspended in toluene and, acetic anhydride (17 g) was added thereto. The resultant reaction mixture was refluxed with heating for 4 hours. After the reaction was completed, the resultant reaction mixture was cooled, so that 4-phenyl ethynyl phthalic anhydride was precipitated as a crystal. The crystal was filtered, rinsed and dried, to thereby obtain 26.3 g of 4-phenyl ethynyl phthalic anhydride as a pale yellow crystal. The yield was 93percent on the basis of 4-phenyl ethynyl dimethyl phthalate. Physical properties of the substance thus obtained were as follows: Melting point: 152.1 to 152.2° C.; IR: coincided with those in Example 3; Turbidity: 0.1 ppm (conditions were set to be same as those in Example 3); Visible light absorption: 0.015 (400 nm), 0.003 (450 nm) (conditions were the same as those in Example 3); and GC purity: 99.9percent or more (measurement conditions were the same as those in Example 3).
  • 5
  • [ 919-30-2 ]
  • [ 119389-05-8 ]
  • 3-(4-phenylethynyl phthalimide)-propyl triethoxy silane [ No CAS ]
YieldReaction ConditionsOperation in experiment
98.9% at 20 - 220℃; for 11h;Inert atmosphere; Under the protection of nitrogen,3-Aminopropyltrimethoxysilane (purity 99percent) (0.02 mol, 3.58 g) was added to a three-necked flask.Then 4-phenylacetylene phthalic anhydride (0.02 mol, 4.96 g) was added.The reaction was stirred at room temperature for 6 h.The stirring rate is controlled at 500r/min.Then, the temperature of the reaction solution was adjusted to 220 ° C at a heating rate of 40 ° C / min.Continue to react for 5h,Finally stop stirring,Squeeze after cooling the sample,That is, the sample was 8.09 g, and the yield was 98.9percent.
464.1 g (85%) With pyridine; In toluene; EXAMPLE 2 Synthesis of gamma-[N-(4-phenylethynylphthalimido)]propyltriethoxysilane (APEIS-2) To a flame dried 3 necked 3 L round bottom flask equipped with nitrogen inlet, mechanical stirrer, and Dean-Stark trap was charged 1250 mL of toluene. gamma-Aminopropyltriethoxysilane (266.3 g, 1.2029 mol) was then added via a syringe under the toluene surface. Prior to use <strong>[119389-05-8]4-phenylethynylphthalic anhydride</strong> was recrystallized from toluene. 4-Phenylethynylphthalic anhydride (298.6 g, 1.2029 mol) was added to the stirred solution and washed in with an additional 250 mL of toluene. Approximately 4 mL of pyridine was subsequently added to the stirred solution. The stirred solution was heated at a mild reflux for 48 hrs under a nitrogen atmosphere. The solution was subsequently cooled to room temperature and the toluene removed under vacuum to afford 464.1 g (85percent) of a viscous brown gum. No melting point was observed as determined by differential scanning calorimetry at a heating rate of 10° C./min. By a Fisher Johns melting point apparatus a broad melt was observed from 65° C. to 115° C. Infrared (KBr, cm-1): 2212 (phenylethynyl); 1770, 1715 (imide); 1089 (Si-O-C). M+452 (molecular weight, 452 g/mol.)
  • 6
  • [ 119389-05-8 ]
  • 3-(4-phenylethynyl phthalimide)-propyl triethoxy silane [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 1 4-phenylethynyl-N [3-triethoxysilylpropyl] phthalimide was synthesised as follows. <strong>[119389-05-8]4-phenylethynyl phthalic anhydride</strong> (PEPA) was added to a round bottom flask containing sufficient tetrahydrafuran (THF) to dissolve the PEPA. An equimolar amount of 3-aminopropytriethoxy silane (3-APS) was added to the mixture at room temperature. The mixture was then heated over a steam bath until the THF mixture began to boil (T=65° C.). The heating continued for approximately 5 minutes. The solution was then removed from the steam bath and allowed to cool. The solvent was removed using a rotovaporator at 40° C. The resulting product is a thick, viscous, yellow (amber) liquid.
  • 7
  • [ 54060-30-9 ]
  • [ 119389-05-8 ]
  • N-(3-ethynylphenyl)-4'-phenylethynylphthalisoimide [ No CAS ]
  • [ 2387-23-7 ]
  • 8
  • [ 54060-30-9 ]
  • [ 119389-05-8 ]
  • N-(3-ethynylphenyl)-4'-phenylethynylphthalimide [ No CAS ]
  • 9
  • [ 1823-59-2 ]
  • [ 2657-87-6 ]
  • [ 119389-05-8 ]
  • poly(4-phenyl-ethynyl-phthalic anhydride)-co-(3,4'-oxydianiline) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In 1-methyl-pyrrolidin-2-one; at 100 - 350℃; for 1h; Example 5; Synthesis of imide oligomer by Using 4-phenyl ethynyl phthalic anhydride Obtained in Example 3 and Comparative Examples 1 to 3 as Terminal End Groups; In accordance with the method as described in Non-Patent Document No. 2, a solution of an amide-acid oligomer having an average molecular weight of about 9,000 was prepared from the 4-phenyl ethynyl phthalic anhydrides obtained in Example 3 and Comparative Examples 1 to 3, and 3,4'-oxydianiline and an N-methylpyrrolidone solution of 4,4'-oxydiphthalic anhydride. The thus-prepared amide-acid oligomer was centrifuged, applied, dried and subjected to thermal treatments for one hour at 100° C., 225° C. and 350° C. in this order, to thereby obtain films of cross-linked imide oligomer. On the other hand, toluene was added to an N-methylpyrrolidone solution of the amide-acid oligomer and, the mixture was subjected to the steps of azeotropic dehydration, cooling, filtration, rinsing with water and methanol in this order, and drying, to thereby isolate an imide oligomer. Tg and kinetic properties at 23° C. of each film prepared in accordance with the above-described method corresponding to 4-phenyl ethynyl phthalic anhydrides obtained in Example 3 and Comparative Examples 1 to 3 were measured in accordance with a method as specified in ASTM D882 and, also a temperature at which 5percent by mass of the imide oligomer was reduced was measured by using a thermobalance. These results are shown in Table 1. TABLE 1 Production method for 4-phenyl Film of cross-linked Temper- ethynyl imide oligomer (23° C.) ature of phthalic Tensile Elastic Elongation 5percent mass anhydride Tg strength modulus at break reduction Example 3 252° C. 122.2 MPa 3.0 GPa 55percent 518° C. Comparative 250° C. 120.1 Mpa 2.6 GPa 31percent 514° C. Example 1 Comparative 252° C. 118.8 MPa 2.8 GPa 36percent 511° C. Example 2 Comparative 251° C. 119.7 MPa 2.7 GPa 36percent 514° C. Example 3
  • 10
  • [ 1823-59-2 ]
  • [ 10526-07-5 ]
  • [ 119389-05-8 ]
  • poly(4,4'-oxydiphthalic acid dianhydride-co-1,3-bis(3-aminophenoxy)benzene-co-4-phenylethynylphthalic anhydride) [ No CAS ]
  • [ 2387-23-7 ]
  • 11
  • C55H50N2O13Si9 [ No CAS ]
  • [ 119389-05-8 ]
  • C87H62N2O17Si9 [ No CAS ]
  • 12
  • 3,5,7,9,11,13,15-hepta(isobutyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-ol [ No CAS ]
  • [ 119389-05-8 ]
  • [ 1250263-72-9 ]
  • 13
  • [ 1417051-73-0 ]
  • [ 119389-05-8 ]
  • phenyl<SUB>7</SUB> POSS mono-phenylethynyl phthalic imide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl acetamide; toluene; for 6h;Inert atmosphere; Dean-Stark; 2. Synthesis of Phenyl7 POSS Mono-phenylethynyl Phthalic Imide In a 50 mL round bottom flask, a solution of PEPA (0.246 g, 1 mmol) in 35 mL toluene is added to a stirring solution of POSS phenylamine (1.05 g, 1 mmol) in 5 mL dimethylacetamide (DMAC). This is attached to a reverse Dean Stark apparatus, which is dried in an oven, evacuated, and backfilled with GN2 prior to use. The entire set up is equipped with a condenser and a thermometer. The stirring reaction mixture is heated in an oil bath at 1500° C. for 6 hr and allowed to cool to room temperature. White precipates obtained at the bottom of the reaction flask are filtered, washed with anhydrous diethyl ether, and air dried under nitrogen for 6 hr. These are further dried under vacuum at 1200° C. for 24 hr. 29Si NMR (CDCl3) -78.07 ppm, -78.16 ppm, -78.67 ppm (ratio=3:4:1).
  • 14
  • bis(para-aniline, methyl)silyloxy-octaphenylsilsesquioxane [ No CAS ]
  • [ 119389-05-8 ]
  • C94H70N2O18Si10 [ No CAS ]
  • 15
  • [ 591-50-4 ]
  • [ 73819-76-8 ]
  • [ 119389-05-8 ]
  • 16
  • [ 108-86-1 ]
  • [ 73819-76-8 ]
  • [ 119389-05-8 ]
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