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[ CAS No. 113919-79-2 ] {[proInfo.proName]}

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Chemical Structure| 113919-79-2
Chemical Structure| 113919-79-2
Structure of 113919-79-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 113919-79-2 ]

CAS No. :113919-79-2 MDL No. :MFCD15477167
Formula : C20H14N4 Boiling Point : -
Linear Structure Formula :- InChI Key :FYIKQKXWMOIVTM-UHFFFAOYSA-N
M.W : 310.35 Pubchem ID :46317148
Synonyms :

Calculated chemistry of [ 113919-79-2 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.93
TPSA : 51.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 4.27
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 4.4
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0358 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.148 mg/ml ; 0.000477 mol/l
Class : Soluble
Log S (SILICOS-IT) : -8.44
Solubility : 0.00000112 mg/ml ; 0.0000000036 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.37

Safety of [ 113919-79-2 ]

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

Application In Synthesis of [ 113919-79-2 ]

* 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 [ 113919-79-2 ]

[ 113919-79-2 ] Synthesis Path-Downstream   1~53

  • 1
  • [ 110514-04-0 ]
  • (2E)-1,3-bis(4-pyridyl)propenone [ No CAS ]
  • [ 113919-79-2 ]
YieldReaction ConditionsOperation in experiment
61% With ammonium acetate In acetic acid for 1h; Heating;
  • 2
  • [ 872-85-5 ]
  • [ 1122-54-9 ]
  • [ 113919-79-2 ]
YieldReaction ConditionsOperation in experiment
71% With ammonia; potassium hydroxide In ethanol; water at 20℃; for 24h;
68% With ammonium acetate In neat (no solvent) at 120℃; for 0.666667h;
48% Stage #1: pyridine-4-carbaldehyde; methyl (4-pyridyl) ketone With potassium hydroxide In ethanol; water at 0℃; for 2h; Stage #2: With ammonia In ethanol; water for 12h; Reflux;
35.3% Stage #1: pyridine-4-carbaldehyde; methyl (4-pyridyl) ketone With sodium hydroxide In ethanol at 0℃; for 2h; Stage #2: methyl (4-pyridyl) ketone With ammonium acetate In ethanol at 80℃; for 5h; Inert atmosphere;
0.7% With ammonium hydroxide; potassium hydroxide In ethanol at 20℃; for 24h;
0.7% With ammonium hydroxide; potassium hydroxide In ethanol at 20℃; for 24h;
With ammonium hydroxide; potassium hydroxide In ethanol at 20℃; for 24h;

  • 3
  • zinc(II) chloride dihydrate [ No CAS ]
  • [ 113919-79-2 ]
  • [ 110-16-7 ]
  • [hexazinc(II)(4'-(4-pyridyl)-4,2':6',4''-terpyridine)3(malic acid(-3H))3]*5H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
63.1% With NaOH In water High Pressure; mixt. of Zn salt, 4-pytpy and maleic acid in distd. H2O at pH 6.0 (aq. NaOH) heat treated at 180°C for 72 h; cooled to room temp. at a rate of 5°C/h, dried in air; elem. anal.;
  • 4
  • [ 113919-79-2 ]
  • [ 74-88-4 ]
  • 2,4,6-tri(pyridine-4-methyl iodide)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% In N,N-dimethyl-formamide at 80℃; for 24h; 1 2.3 General procedure for the synthesis of 2,4,6-Tri(pyridine-4-yl)pyridilium derivatives General procedure: A 3.0 times excess of halogenide (6.0 mmol) in DMF (10 mL) was added dropwise to a stirred solution containing 2,4,6-Tri(pyridine-4-yl)pyridine (0.31 g, 1.0 mmol) in DMF (10 mL) at 80°C for 24 h. The desired product was isolated by filtration of the resulting mixture. After the reaction, the mixture was cooled down to room temperature. Then the crude product was further purified by washing with diethyl ether and recrystallising from methanol (Scheme 1).
  • 5
  • [ 113919-79-2 ]
  • [ 106-95-6 ]
  • 2,4,6-tri(pyridine-4-(1-allyl) bromide)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
96.6% In N,N-dimethyl-formamide at 80℃; for 24h; 2 2.3 General procedure for the synthesis of 2,4,6-Tri(pyridine-4-yl)pyridilium derivatives General procedure: A 3.0 times excess of halogenide (6.0 mmol) in DMF (10 mL) was added dropwise to a stirred solution containing 2,4,6-Tri(pyridine-4-yl)pyridine (0.31 g, 1.0 mmol) in DMF (10 mL) at 80°C for 24 h. The desired product was isolated by filtration of the resulting mixture. After the reaction, the mixture was cooled down to room temperature. Then the crude product was further purified by washing with diethyl ether and recrystallising from methanol (Scheme 1).
  • 6
  • [ 113919-79-2 ]
  • [ 870-63-3 ]
  • 2,4,6-tri(pyridine-4-(1-(3-methylbut-2-enyl) bromide))pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
86.2% In N,N-dimethyl-formamide at 80℃; for 24h; 3 2.3 General procedure for the synthesis of 2,4,6-Tri(pyridine-4-yl)pyridilium derivatives General procedure: A 3.0 times excess of halogenide (6.0 mmol) in DMF (10 mL) was added dropwise to a stirred solution containing 2,4,6-Tri(pyridine-4-yl)pyridine (0.31 g, 1.0 mmol) in DMF (10 mL) at 80°C for 24 h. The desired product was isolated by filtration of the resulting mixture. After the reaction, the mixture was cooled down to room temperature. Then the crude product was further purified by washing with diethyl ether and recrystallising from methanol (Scheme 1).
  • 7
  • [ 100-39-0 ]
  • [ 113919-79-2 ]
  • 2,4,6-tri(pyridine-4-benzyl bromide)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
76.5% In N,N-dimethyl-formamide at 80℃; for 24h; 4 2.3 General procedure for the synthesis of 2,4,6-Tri(pyridine-4-yl)pyridilium derivatives General procedure: A 3.0 times excess of halogenide (6.0 mmol) in DMF (10 mL) was added dropwise to a stirred solution containing 2,4,6-Tri(pyridine-4-yl)pyridine (0.31 g, 1.0 mmol) in DMF (10 mL) at 80°C for 24 h. The desired product was isolated by filtration of the resulting mixture. After the reaction, the mixture was cooled down to room temperature. Then the crude product was further purified by washing with diethyl ether and recrystallising from methanol (Scheme 1).
  • 8
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 605-70-9 ]
  • [ 113919-79-2 ]
  • Cd(2+)*C20H14N4*C12H6O4(2-)*1.5H2O [ No CAS ]
  • 9
  • [ 4282-31-9 ]
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 113919-79-2 ]
  • Cd(2+)*C20H14N4*H2O*C6H2O4S(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% With sodium hydroxide In water at 150℃; for 96h; Sealed tube;
  • 10
  • [ 67-56-1 ]
  • [ 5970-45-6 ]
  • [ 113919-79-2 ]
  • 2Zn(2+)*C20H14N4*4C2H3O2(1-)*1.5CH4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% In chlorobenzene at 20℃; for 168h; Sealed tube;
  • 11
  • [ 7631-95-0 ]
  • [ 6156-78-1 ]
  • [ 113919-79-2 ]
  • Mn(4′-(4-pyridyl)-4,2':6′,4''-terpyridine)2MoVI4O13 [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With hydrogenchloride In water at 160℃; for 72h; Autoclave; 2.6. Synthesis of compound 5 A mixture of Mn(OAC)2*4H2O (0.1 mmol,), NaMoO4*2H2O (0.1 mmol), and pytpy (0.1 mmol) was dissolved in 10 ml of distilled water. The pH value was adjusted to 2.6-3.2 with a 1M HCl solution, and then the mixture was sealed in a 25 mL Teflon reactorr autoclave, followed by heating to 160 °C for 3 days. After the autoclave was cooled to room temperature, yellow needle crystals were obtained. Yield: 40% based on Mn. Elemental analysis (%) calculated for C40H28MnMo4N8O13 (1267.40): C, 37.87; H, 2.20; N, 8.83. Found: C, 37.49; H, 2.48; N,8.53.
  • 12
  • [ 7631-95-0 ]
  • cobalt(II) acetate hexahydrate [ No CAS ]
  • [ 113919-79-2 ]
  • Co(4′-(4-pyridyl)-4,2':6′,4''-terpyridine)2MoVI4O13 [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With hydrogenchloride In water at 160℃; for 72h; Autoclave; 2.6. Synthesis of compound 5 General procedure: A mixture of Mn(OAC)2*4H2O (0.1 mmol,), NaMoO4*2H2O (0.1 mmol), and pytpy (0.1 mmol) was dissolved in 10 ml of distilled water. The pH value was adjusted to 2.6-3.2 with a 1M HCl solution, and then the mixture was sealed in a 25 mL Teflon reactorr autoclave, followed by heating to 160 °C for 3 days. After the autoclave was cooled to room temperature, yellow needle crystals were obtained. Yield: 40% based on Mn.
  • 13
  • [ 964-68-1 ]
  • [ 6147-53-1 ]
  • [ 113919-79-2 ]
  • [Co(4,4'-benzophenone dicarboxylate)(2,4,6-tris(4-pyridylpyridine))(H2O)]*0.5H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% Stage #1: 4,4'-benzophenonedicarboxylic acid; cobalt(II) diacetate tetrahydrate; 4′-(4-pyridine)4,2′:2′,4′′-terpyridine With triethylamine In water for 0.25h; Stage #2: at 160℃; for 72h; Autoclave;
  • 14
  • [ 964-68-1 ]
  • [ 6018-89-9 ]
  • [ 113919-79-2 ]
  • [Ni(4,4'-benzophenone dicarboxylate)(2,4,6-tris(4-pyridylpyridine))(H2O)]*0.5H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% Stage #1: 4,4'-benzophenonedicarboxylic acid; nickel(II) acetate tetrahydrate; 4′-(4-pyridine)4,2′:2′,4′′-terpyridine With triethylamine In water for 0.25h; Stage #2: at 160℃; for 72h; Autoclave;
  • 15
  • [ 592-85-8 ]
  • [ 113919-79-2 ]
  • 2CNS(1-)*Hg(2+)*C20H14N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
72.6% In methanol; dichloromethane at 20℃; for 504h; Sealed tube;
  • 16
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [1,1′-biphenyl]-2,3,3′,5′-tetracarboxylic acid [ No CAS ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • C16H7O8(3-)*1.5Zn(2+)*H2O*C20H14N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
12% With sodium hydroxide at 160℃; for 120h; Autoclave; High pressure; 2.2.1. Synthesis of [Zn(H2btca)2(bpt)].H2O}n (1) General procedure: Zn(NO3)2.6H2O (0.1785 g, 0.6 mmol), H4btca (0.099 g,0.3 mmol), bpt (0.1339 g, 0.6 mmol), bpt = 1H-3,5-bis(4-pyridyl)-1,2,4-triazole, NaOH (4 drops, 1 mol/L aqueous solution) and H2O(12 ml) were mixed. Then the final mixture was sealed in a 23 mlTeflon-lined stainless vessel and heated at 160 °C for 120 h underthe autogenous pressure. The reaction system was then cooledwith a rate of 5 °C/min. The resulting yellow block-like crystalswere collected after washing with distilled water and dried inair. Yield: 61% (based on Zn).
  • 17
  • hexaammonium heptamolybdate tetrahydrate [ No CAS ]
  • [ 6147-53-1 ]
  • [ 113919-79-2 ]
  • [Co(4′-(4-pyridyl)-4,2′:6′,4″-terpyridine)2(Mo4O13)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% In water at 160℃; for 72h; Autoclave; 4 Synthesis of [Co(pytpy)2(Mo4O13)] (3) A mixture of Co(Ac)2·4H2O (0.075 g 0.3 mmol), pytpy (0.093 g, 0.3 mmol), (NH4)6Mo7O24·4H2O (0.371 g, 0.3 mmol) and distilled water (10 mL) was stirred about 15 min in air, then transferred and sealed in a 17 mL Teflon-lined autoclave, which was heated at 160 °C for 72 h. After the autoclave was cooled to room temperature at a rate of 10 °C/h, red block crystals of 3 were filtered off, washed with distilled water and dried at ambient temperature (yield: 45% based on Ag). Elemental Anal. Calc. for C40H28Co1Mo4N8O13: C, 37.79; H, 2.22; N, 8.81; Mo, 30.18; Co, 4.64. Found: C, 38.01; H, 1.99; N, 9.03; Mo, 29.94; Co, 4.87%. FT/IR data (cm-1): 3425(br), 2810(m), 2658(m), 2170(w), 1631(s), 1599(s), 1395(m), 1349(m), 1271(w), 1221(m), 1112(m), 1057(m), 1019(m), 997(w), 948(m), 906(m), 867(m), 806(m), 701(m), 662(m), 601(m), 525(m).
  • 18
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 2449-35-6 ]
  • [ 113919-79-2 ]
  • Co(2+)*C20H14N4*C14H8O6S(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
51.7% With sodium hydroxide In methanol; water at 160℃; for 72h; 2.2. Preparation of [Co(pytpy)(sfdb)]n (1) A mixture of CoCl26H2O (0.0238 g, 0.1 mmol), pytpy (0.0312 g,0.1 mmol), H2sfdb (0.0306 g 0.2 mmol) in methanol (2.5 mL) and distilled water (10 mL) was placed in a Teflon-lined stainless steel vessel and adjusted the pH value of the mixture to 6.0 with 0.5 mol L-1 NaOH aqueous solution. The reaction system was heated at 160 °C for 72 h, followed by slowly cooling down to room temperature at a rate of 5 °C· h-1. Finally, red block crystals were obtained and dried in air, 34.8 mg, yield: 51.7% based on Co.Elemental anal. calcd for C34H22CoN4O6S (%): C 60.63, H 3.29, N8.32; found: C 60.52, H 3.17, N 8.43. IR (KBr, cm1): 3424 m, 3063 w,1690 m, 1598 s, 1554 m, 1403 s, 1295 m, 1161 s, 1101 m, 1069 m, 1016w, 865 m, 826 m, 783 m, 773 w, 741 m, 692 m, 618m, 572 w, 524 m.
  • 19
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 2449-35-6 ]
  • [ 113919-79-2 ]
  • 2Co(2+)*C20H14N4*2C14H8O6S(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
63.2% With sodium hydroxide In methanol; water at 160℃; for 72h; 2.2. Preparation of [Co(pytpy)(sfdb)]n (1) General procedure: A mixture of CoCl26H2O (0.0238 g, 0.1 mmol), pytpy (0.0312 g,0.1 mmol), H2sfdb (0.0306 g 0.2 mmol) in methanol (2.5 mL) and distilled water (10 mL) was placed in a Teflon-lined stainless steel vessel and adjusted the pH value of the mixture to 6.0 with 0.5 mol L-1 NaOH aqueous solution. The reaction system was heated at 160 °C for 72 h, followed by slowly cooling down to room temperature at a rate of 5 °C· h-1. Finally, red block crystals were obtained and dried in air, 34.8 mg, yield: 51.7% based on Co.
  • 20
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 2449-35-6 ]
  • [ 113919-79-2 ]
  • C20H14N4*C14H8O6S(2-)*Ni(2+)*H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
66.8% With sodium hydroxide In methanol; water at 160℃; for 72h; 2.2. Preparation of [Co(pytpy)(sfdb)]n (1) General procedure: A mixture of CoCl26H2O (0.0238 g, 0.1 mmol), pytpy (0.0312 g,0.1 mmol), H2sfdb (0.0306 g 0.2 mmol) in methanol (2.5 mL) and distilled water (10 mL) was placed in a Teflon-lined stainless steel vessel and adjusted the pH value of the mixture to 6.0 with 0.5 mol L-1 NaOH aqueous solution. The reaction system was heated at 160 °C for 72 h, followed by slowly cooling down to room temperature at a rate of 5 °C· h-1. Finally, red block crystals were obtained and dried in air, 34.8 mg, yield: 51.7% based on Co.
  • 21
  • [ 121-91-5 ]
  • [ 6147-53-1 ]
  • [ 113919-79-2 ]
  • 2C20H14N4*2C8H4O4(2-)*2H2O*2Co(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% In N,N-dimethyl-formamide at 130℃; for 72h; High pressure; Autoclave; 2.2.1 Synthesis of compound 1 General procedure: Solvothermal reaction of Co(Ac)2•4H2O (0.0124 g,0.05 mmol), IPA (0.0083 g, 0.05 mmol) and XN (0.0062 g,0.02 mmol) were dispersed in a mixture solvent of N,N-dimethylformamide(DMF, 2 mL) and H2O (8 mL) and weresealed in a 25 mL Teflon-lined stainless-steel reaction vessel. Then the reaction vessel was heated at 130 °C for 3 d andcooled to room temperature at 1.5 °C/h. Red block crystals ofcompound 1 were obtained (86% yield based on Co(Ac)2•4H2O). Elemental analysis (%) Calcd for C28H20CoN4O5:C 60.94, N 10.16, H 3.63. Found: C 60.82, N 10.08, H 3.71(seen in Table S2, Supporting Information online).
  • 22
  • [ 121-91-5 ]
  • [ 6156-78-1 ]
  • [ 113919-79-2 ]
  • 2C20H14N4*2C8H4O4(2-)*2H2O*2Mn(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In N,N-dimethyl-formamide at 130℃; for 72h; High pressure; Autoclave; 2.2.1 Synthesis of compound 1 General procedure: Solvothermal reaction of Co(Ac)2•4H2O (0.0124 g,0.05 mmol), IPA (0.0083 g, 0.05 mmol) and XN (0.0062 g,0.02 mmol) were dispersed in a mixture solvent of N,N-dimethylformamide(DMF, 2 mL) and H2O (8 mL) and weresealed in a 25 mL Teflon-lined stainless-steel reaction vessel. Then the reaction vessel was heated at 130 °C for 3 d andcooled to room temperature at 1.5 °C/h. Red block crystals ofcompound 1 were obtained (86% yield based on Co(Ac)2•4H2O).
  • 23
  • [ 121-91-5 ]
  • [ 6018-89-9 ]
  • [ 113919-79-2 ]
  • 2C20H14N4*2C8H4O4(2-)*2H2O*2Ni(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In N,N-dimethyl-formamide at 130℃; for 72h; High pressure; Autoclave; 2.2.1 Synthesis of compound 1 General procedure: Solvothermal reaction of Co(Ac)2•4H2O (0.0124 g,0.05 mmol), IPA (0.0083 g, 0.05 mmol) and XN (0.0062 g,0.02 mmol) were dispersed in a mixture solvent of N,N-dimethylformamide(DMF, 2 mL) and H2O (8 mL) and weresealed in a 25 mL Teflon-lined stainless-steel reaction vessel. Then the reaction vessel was heated at 130 °C for 3 d andcooled to room temperature at 1.5 °C/h. Red block crystals ofcompound 1 were obtained (86% yield based on Co(Ac)2•4H2O).
  • 24
  • [ 100-26-5 ]
  • iron(II) chloride tetrahydrate [ No CAS ]
  • [ 113919-79-2 ]
  • 6C7H3NO4(2-)*3C20H14N4*5Fe(2+)*HO(1-)*Fe(3+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; trifluoroacetic acid In N,N-dimethyl acetamide at 130℃; for 120h; Sealed tube;
  • 25
  • [ 100-26-5 ]
  • [ 6147-53-1 ]
  • [ 113919-79-2 ]
  • 5Co(2+)*HO(1-)*6C7H3NO4(2-)*3C20H14N4*Co(3+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; trifluoroacetic acid In N,N-dimethyl acetamide at 130℃; for 120h; Sealed tube;
  • 26
  • [ 100-26-5 ]
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 113919-79-2 ]
  • 6C7H3NO4(2-)*3C20H14N4*5Ni(2+)*HO(1-)*Ni(3+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; trifluoroacetic acid In N,N-dimethyl acetamide at 130℃; for 120h; Sealed tube;
  • 27
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • 4-(4H-1,2,4-triazol-4-yl)benzoic acid [ No CAS ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • [Co33-OH)(CPT)3(Tripp)]Cl2(DMA)5.5(H2O)8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With tetrafluoroboric acid at 120℃; for 24h;
  • 29
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 99-31-0 ]
  • [ 113919-79-2 ]
  • C8H5NO4(2-)*Co(2+)*C20H14N4*H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
54.8% With nitric acid In N,N-dimethyl-formamide at 120℃; for 72h; High pressure; 2.2. Synthesis of [Co(pytpy)(AIP)·H2O]n (1) Generally pytpy(31 mg, 0.1 mmol), AIP(18.1 mg, 0.1 mmol),Co(NO3)2·6H2O(29.1 mg, 0.1 mmol), 8 ml H2O and 4 ml DMF wastaken in a 20 ml Teflon-lined autoclave and ultrasonic dispersed forseveral minutes, and then 20 ul of concentrated nitric acid wasadded to the mixture and heated at 120 °C for 3 days. After coolingdown to room temperature, the resulting product contained redcoloredblocky crystals. The red crystals were filtered and washedwith DMF and water for three times, and then dried at 60 °C. (Theyield was 54.8% based on Co)
  • 30
  • copper(II) nitrate trihydrate [ No CAS ]
  • [ 121-91-5 ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • C20H14N4*Cu(2+)*H2O*C8H4O4(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% In N,N-dimethyl-formamide at 130℃; for 72h; Autoclave; Preparation and characterization (ptd)2(IPA)2]2H2O}n (1) Complex 1 was prepared using a solvothermal method: amixture of Cu(NO3)2*3H2O (0.024 g, 0.4 mmol), H2IPA(0.0083 g, 0.05 mmol), ptd (0.0062 g, 0.02 mmol), 8mL H2O,and 2mL DMF were sealed in a 25mL Teflon-lined stainless-steel reaction vessel and heated in an air oven at 130 °C for three days. Then the vessel was slowly cooled to room temperature at a rate of 1.4° Ch-1. Blue block crystals of compound 1 were collected (72% yield based on Cu(NO3)2*3H2O). Elemental analysis (%) calcd for C56H40N8O10Cu2: C, 60.48; H, 3.63; N, 10.08. Found: C,60.27; N, 10.11; H, 3.81. IR (cm-1): 3462 w, 3128 m, 1864w, 1634 m, 1530 s, 1338 s, 1130 m, 1062 s, 954 s, 840 s, 756w, 548 s.
  • 31
  • [ 7732-18-5 ]
  • cobalt(II) formate [ No CAS ]
  • [ 113919-79-2 ]
  • Co(2+)*C20H14N4*2CHO2(1-)*2H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With nitric acid In N,N-dimethyl-formamide at 130℃; for 72h; Autoclave; High pressure; 2.3 Synthesis of compound 1 0.05mmol Co(Ac)2 (0.0124g) and 0.02mmol XN (0.0062g) was dissolved in a MDF/H2O mixture with the solvent ratio of 3:2 (6mL: 4mL), and 100µL HNO3 was used to regulate the pH value of solution. Then, the mixed solution was sealed in a 25mL Teflon-lined stainless steel autoclave and heated in air oven at 130°C for 72h. The vial was slowly cooled room temperature at a rate of 1.38°Ch-1. Red block crystals of compound 1 were prepared (80% based on Co(Ac)2). Elemental analysis (%) calcd for C22H20CoN4O6: C, 53.30; N, 11.31; H, 4.04. Found: C, 53.21; N, 11.38; H, 4.12.
  • 32
  • [ 100-21-0 ]
  • [ 6156-78-1 ]
  • [ 113919-79-2 ]
  • [(manganese(II))5(manganesen(III))(μ3-O)2(acetate)3(2,4,6-tris (4-pyridyl)pyridine)2(1,4-benzenedicarboxylate)3] [ No CAS ]
YieldReaction ConditionsOperation in experiment
73.5% With tetrafluoroboric acid; formic acid In N,N-dimethyl acetamide at 100℃; for 240h; Autoclave; High pressure;
  • 33
  • [ 1141-38-4 ]
  • [ 6156-78-1 ]
  • [ 113919-79-2 ]
  • [(manganese(II))5(manganesen(III))(μ3-O)2(acetate)3(2,4,6-tris (4-pyridyl)pyridine)2(naphthalene-2,6-dicarboxylate)3] [ No CAS ]
YieldReaction ConditionsOperation in experiment
55.9% With tetrafluoroboric acid; formic acid In N,N-dimethyl acetamide at 100℃; for 240h; Autoclave; High pressure;
  • 34
  • [ 6156-78-1 ]
  • [ 787-70-2 ]
  • [ 113919-79-2 ]
  • [(manganese(II))5(manganesen(III))(μ3-O)2(acetate)3(2,4,6-tris (4-pyridyl)pyridine)2(biphenyl-4,4′-dicarboxylate)3] [ No CAS ]
YieldReaction ConditionsOperation in experiment
56.9% With tetrafluoroboric acid; formic acid In N,N-dimethyl acetamide at 100℃; for 240h; Autoclave; High pressure;
  • 35
  • manganese(II) chloride tetrahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 100-21-0 ]
  • [ 113919-79-2 ]
  • 3C8H4O4(2-)*C20H14N4*C2H7N*H(1+)*3Mn(2+)*HO(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 130℃; for 72h; Sealed tube;
  • 36
  • manganese(II) chloride tetrahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 1141-38-4 ]
  • [ 113919-79-2 ]
  • C20H14N4*3Mn(2+)*HO(1-)*C2H7N*H(1+)*3C12H6O4(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 130℃; for 72h; Sealed tube;
  • 37
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 100-21-0 ]
  • [ 113919-79-2 ]
  • 3C8H4O4(2-)*C20H14N4*3Co(2+)*HO(1-)*C2H7N*H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 130℃; for 72h; Sealed tube;
  • 38
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • C20H14N4*3Co(2+)*3C8H4N4O2(2-)*HO(1-)*C2H7N*H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 39
  • iron(II) chloride tetrahydrate [ No CAS ]
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • C20H14N4*3C8H4N4O2(2-)*O(2-)*2Fe(3+)*Co(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 40
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 1141-38-4 ]
  • [ 113919-79-2 ]
  • C20H14N4*3Co(2+)*HO(1-)*3C12H6O4(2-)*C2H7N*H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 130℃; for 72h; Sealed tube;
  • 41
  • magnesium(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • C20H14N4*C2H7N*H(1+)*3Mg(2+)*HO(1-)*3C8H4N4O2(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 42
  • iron(II) chloride tetrahydrate [ No CAS ]
  • magnesium(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • C20H14N4*3C8H4N4O2(2-)*O(2-)*2Fe(3+)*Mg(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 43
  • manganese (II) nitrate tetrahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • C20H14N4*C2H7N*H(1+)*3Mn(2+)*HO(1-)*3C8H4N4O2(2-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 44
  • iron(II) chloride tetrahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • C20H14N4*Fe(2+)*3C8H4N4O2(2-)*O(2-)*2Fe(3+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 45
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • C20H14N4*3Ni(2+)*3C8H4N4O2(2-)*HO(1-)*C2H7N*H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 46
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 34114-12-0 ]
  • [ 113919-79-2 ]
  • [ 7646-85-7 ]
  • C20H14N4*3Zn(2+)*3C8H4N4O2(2-)*HO(1-)*C2H7N*H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 135℃; for 72h; Sealed tube;
  • 47
  • terbium(III, IV) oxide [ No CAS ]
  • [ 2809-21-4 ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • 4C2H4O7P2(4-)*C20H14N4*2Tb(3+)*9H2O*10H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.35% With lithium fluoride In methanol at 120℃; for 192h; Autoclave; Synthesis of [Tb2(H-HEDP)(H2-HEDP)3]·H3-TPP·9H2O (2) A reaction mixture containing HEDP (0.22 g, 0.098 mmol), Tb4O7 (0.09 g, 0.12 mmol), TPP (0.031 g, 0.10 mmol), LiF (0.05 g, 2.00 mmol), MeOH (1mL) and distilled water (4 mL) was sealed in a 25 mL Teflon reactor autoclave and heated to 120 °C for 8 days. The resulting coloress crystals of 2 were collected and washed with water. Yield: ca. 35% based on TPP ligand. Elemental analysis (%) calcd. for C28H58N4O37P8Tb2 (1608.38): C, 20.90; H, 3.63; N, 3.48. Found: C, 20.45; H, 3.78; N, 3.39. IR of 2 (KBr pellets, cm-1): 3430(s), 3090(m), 2980(m), 2750(m), 2360(w), 2150(w), 1640(s), 1560(w), 1510(w), 1410(w), 1130(s), 1060(s), 910(m), 815(w), 656(w), 562(m), 461(w). IR of 2a (KBr pellets, cm-1): 3410(m),3090(m), 2980(m), 2750(w), 2365(w), 2140(w), 1641(w), 1562(w), 1505(w), 1411(w), 1124(s), 1068(s), 910(m),810(w), 659(w), 567(m), 458(w).
  • 48
  • yttrium(III) oxide [ No CAS ]
  • [ 2809-21-4 ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • 4C2H4O7P2(4-)*C20H14N4*2Y(3+)*9H2O*10H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.33% With lithium fluoride In ethanol at 120℃; for 168h; Autoclave; Synthesis of [Y2(H-HEDP)(H2-HEDP)3]·H3-TPP·9H2O (3) A reaction mixture containing HEDP (0.20 g, 0.089 mmol), Y2O3 (0.09 g, 0.39 mmol), TPP (0.035 g, 0.11 mmol), LiF (0.10 g, 4 mmol), EtOH (1mL) and distilled water (4 mL)was sealed in a 25 mL Teflon reactor autoclave and heated to 120 °C for a week. The resulting coloress crystals of 3 were collected and washed with water.Yield: ca. 33% based on TPP ligand. Elemental analysis (%) calcd. for C28H58 N4O37P8Y2 (1468.36): C, 22.90; H, 3.98; N, 3.81. Found: C, 22.82; H, 4.08; N, 3.75. IR of 3 (KBr pellets, cm-1): 3431(s), 3094(m), 2979(m), 2751(m), 2356(w), 2156(w), 1634(m), 1569(w), 1496(w), 1411(w), 1125(s), 1061(s), 917(m), 810(w), 655(w), 567(m), 465(w). IR of 3a (KBr pellets, cm-1): 3431(s), 3094(m), 2973(m), 2751(m), 2357(w), 2155(w), 1634(m), 1569(w), 1496(w), 1415(w), 1125(s), 1061(s), 917(m), 811(w), 655(w), 567(m), 463(w).
  • 49
  • dysprosium((III) oxide [ No CAS ]
  • [ 2809-21-4 ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • 4C2H4O7P2(4-)*C20H14N4*2Dy(3+)*9H2O*10H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.38% With lithium fluoride In methanol at 120℃; for 168h; Autoclave; Synthesis of [Dy2(H-HEDP)(H2-HEDP)3]·H3-TPP·9H2O (1) A mixture of Dy2O3 (0.09 g, 0.25 mmol), HEDP (0.25 g, 1.11 mmol), LiF (0.05 g, 2.00 mmol), TPP (0.035 g, 0.11 mmol), MeOH (1mL) and distilled water (4 mL) was transferred and sealed in a 25 mL Teon-lined autoclave, which was heated at 120 °C for 7 days. The resulting coloress crystals of 1 were collected and washed with water. Yield: ca. 38% based on TPP ligand. Elemental analysis (%) calcd. for C28H58N4O37P8Dy2 (1615.54): C, 20.82; H, 3.62; N, 3.49. Found: C, 20.71; H, 3.73; N, 3.56. IR of 1 (KBr pellets, cm-1): 3410(s), 3090(s), 2760(m), 2360(w), 2150(w), 1640(s), 1560(w), 1510(w), 1420(w), 1130(s), 1060(s), 915(s), 812(w), 653(w), 563(m). IR of 1a (KBr pellets, cm-1): 3410(s), 3095(s), 2760(m), 2360(w), 2160(w), 1640(s), 1567(w), 1504(w), 1413(w), 1131(s), 1066(s), 910(s), 812(w), 650(w), 564(m).
  • 50
  • erbium(III) oxide [ No CAS ]
  • [ 2809-21-4 ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • 4C2H4O7P2(4-)*C20H14N4*2Er(3+)*9H2O*10H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.37% With lithium fluoride In methanol at 120℃; for 168h; Autoclave; Synthesis of [Er2(H-HEDP)(H2-HEDP)3]·H3-TPP·9H2O (4) A reaction mixture containing HEDP (0.27 g, 0.12 mmol), Er2O3 (0.09 g, 0.23 mmol), TPP (0.030 g, 0.096 mmol), LiF (0.05 g, 2 mmol), MeOH (1mL) and distilled water (4 mL) was sealed in a 25 mL Teflon reactor autoclave and heated to 120 °C for a week. The resulting pink crystals of 4 were collected and washed with water. Yield: ca. 37% based on TPP ligand. Elemental analysis (%) calcd. for C28H58N4O37P8Er2 (1625.06): C, 20.69; H, 3.59; N, 3.45. Found: C, 20.55; H, 3.61; N, 3.37. IR of 4 (KBr pellets, cm-1): 3430(s),3088(m), 2765(m), 2363(m), 2156(w), 1634(s), 1569(w), 1505(w), 1420(w), 1140(s), 1061(s), 903(w), 817(w), 652(w), 567(m), 458(w). IR of 4a (KBr pellets, cm-1): 3431(s), 3094(m), 2767(w), 2363(w), 2149(w), 1635(s), 1562(w), 1506(w), 1411(w), 1147(s), 1062(s), 910(w), 817(w), 652(w), 567(m), 463(w).
  • 51
  • copper(II) acetate tetrahydrate [ No CAS ]
  • [ 610-27-5 ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • [Cu(4-nitrophthalate)(2,4,6-tris(4-pyridyl)pyridine)]·1.5H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% In ethanol at 120℃; for 96h; Synthesis of [Cu(4-NPA)(tpp)]·1.5H2O}n (2). Themixture of Cu(OAc)2·4H2O (20.1 mg, 0.1 mmol), H24-NPA (21.1 mg, 0.1 mmol), tpp (15.5 mg, 0.05 mmol),EtOH (3 mL), and H2O (3 mL) was heated at 120°Cfor 4 days, then produced blue block crystals ca. 57%yield. For C28H20N5O7.5Cu, anal. calcd., %: C, 55.13;H, 3.30; N, 11.48. Found, %: C, 55.09; H, 3.38; N,11.43. Selected IR (KBr, cm-1): 3000-3600 w, 1636 s,1606 s, 1560 s, 1540 m, 1504 s, 1458 m, 1389 s, 1342 s,1121 w, 1066 m, 816 m, 727 w, 669 m.
  • 52
  • [ 4282-31-9 ]
  • Ni(NO3)2·6H2O [ No CAS ]
  • [ 113919-79-2 ]
  • [Ni33-OH)(2,5-thiophenedicarboxylate)3(2,4,6-tris(4-pyridyl)pyridine)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With hydrogen tetrafluoroborate; N,N-dimethyl acetamide at 150℃; for 96h;
  • 53
  • CoCl2·6H2O [ No CAS ]
  • [ 50446-44-1 ]
  • [ 7732-18-5 ]
  • [ 113919-79-2 ]
  • [ 33513-42-7 ]
  • (NH2Me2)[Co33-OH)(NHMe2)(BTB)2(XN)]·8H2O·4DMF [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% at 130℃; for 72h; Sealed tube;
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