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[ CAS No. 499-49-0 ] {[proInfo.proName]}

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Chemical Structure| 499-49-0
Chemical Structure| 499-49-0
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Product Details of [ 499-49-0 ]

CAS No. :499-49-0 MDL No. :MFCD00013986
Formula : C9H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PMZBHPUNQNKBOA-UHFFFAOYSA-N
M.W : 180.16 Pubchem ID :68137
Synonyms :

Calculated chemistry of [ 499-49-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.33
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.76 mg/ml ; 0.00976 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.559 mg/ml ; 0.0031 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.53
Solubility : 5.3 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 499-49-0 ]

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 [ 499-49-0 ]

* 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 [ 499-49-0 ]

[ 499-49-0 ] Synthesis Path-Downstream   1~93

  • 1
  • [ 499-06-9 ]
  • [ 499-49-0 ]
  • 2
  • [ 499-06-9 ]
  • [ 499-49-0 ]
  • [ 554-95-0 ]
  • 5
  • [ 499-49-0 ]
  • [ 17649-58-0 ]
  • 6
  • [ 499-49-0 ]
  • [ 13438-29-4 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; at 50℃; for 18h; Step 1. N,N'-dimethoxy-N,N',5-trimethylisophthalamide (4a). To a 200 mL round bottomed flask with a stirring bar, reflux condenser and a drying tube was added <strong>[499-49-0]5-methylisophthalic acid</strong> (10.00 g, 55.51 mmol) and thionyl chloride (50.0 mL, 685.47 mmol). This mixture was heated at 50° C. 18h. The excess thionyl chloride was removed in vacuo to give solid crude diacid chloride.
  • 7
  • [ 499-49-0 ]
  • 5-methyl-2-nitro-isophthalic acid [ No CAS ]
  • [ 200394-18-9 ]
  • 8
  • [ 108-67-8 ]
  • [ 499-49-0 ]
YieldReaction ConditionsOperation in experiment
38% With tert.-butylhydroperoxide In water at 80℃; for 24h; 5-Methylisophthalic acid [7] A mixture of mesitylene (100 mg, 0.832 mmol, 1.0 equiv), TBHP (70% aq solution, 2.05 mL,14.98 mmol, 18.0 equiv) and TAL-1-900 (4.2 mg) was left to stir at 80 °C. After 24 h, it wasfiltered through a Celite pad using MeOH, concentrated under reduced pressure and purified byflash chromatography (EtOAc/PE 1:20→1:10) to give the desired product as a colorless solid(57.2 mg, 0.317 mmol, 38%).
With sulfuric acid Electrolysis;
With air; cobalt catalysts
With air; manganese catalysts
Multi-step reaction with 2 steps 1: diluted nitric acid / man loest die ausgeschiedenen Saeuren in Soda, faellt mit Salzsaeure und destilliert mit Wasser, wobei Uvitinsaeure zurueckbleibt 2: K2cr2O7; diluted sulfuric acid
With tert.-butylhydroperoxide; oxygen In acetonitrile at 140℃; for 8h; Autoclave; 23 A method for preparing 3,5-dimethylbenzoic acid by liquid phase oxidation of mesitylene, comprising the following steps: Add 15mL of acetonitrile, 1.9g of mesitylene and 6.2g of tert-butyl hydroperoxide (the molar ratio of mesitylene solution to tert-butyl hydroperoxide is 1:3) in sequence into the micro autoclave, adjust the stirring At a speed of 1100 rpm, the reaction kettle was heated to 140° C., oxygen was introduced, and timing was started. The reaction pressure was maintained at 1.8 MPa, and the reaction was conducted for 8 hours. After the reaction, the reaction kettle was cooled to room temperature to obtain a reaction liquid. Take a small amount of the reaction solution and place it in a sample bottle, ultrasonically uniformly, and then use a gas chromatography-mass spectrometer for detection and analysis. GC-MS detection results: the conversion rate of mesitylene was 88.9%, and the selectivity of 3,5-dimethylbenzoic acid was 76.9%.

  • 11
  • [ 108-67-8 ]
  • [ 499-06-9 ]
  • [ 499-49-0 ]
  • [ 554-95-0 ]
  • 13
  • [ 499-49-0 ]
  • C19H28Cl2N2O2 [ No CAS ]
  • 14
  • [ 499-49-0 ]
  • C19H26N2O2 [ No CAS ]
  • 15
  • [ 499-49-0 ]
  • 3,5-dicarboxybenzyl methanethiosulfonate [ No CAS ]
  • 16
  • [ 499-49-0 ]
  • [ 256241-23-3 ]
  • 17
  • [ 499-49-0 ]
  • [ 257282-83-0 ]
  • 18
  • [ 499-49-0 ]
  • alkali [ No CAS ]
  • [ 156750-11-7 ]
  • 19
  • [ 499-49-0 ]
  • alkali [ No CAS ]
  • [ 156750-08-2 ]
  • 20
  • [ 499-49-0 ]
  • alkali [ No CAS ]
  • [ 156750-09-3 ]
  • 21
  • [ 499-49-0 ]
  • alkali [ No CAS ]
  • [ 156750-07-1 ]
  • 22
  • [ 499-49-0 ]
  • alkali [ No CAS ]
  • C61H38N8O5 [ No CAS ]
  • 24
  • [ 499-49-0 ]
  • [ 124289-27-6 ]
  • 25
  • [ 499-49-0 ]
  • [ 124289-25-4 ]
  • 26
  • [ 499-49-0 ]
  • [ 90868-23-8 ]
  • 27
  • [ 499-49-0 ]
  • [ 4105-92-4 ]
  • 28
  • [ 499-49-0 ]
  • [ 94384-64-2 ]
  • 29
  • [ 499-49-0 ]
  • [ 142-84-7 ]
  • [ 388072-25-1 ]
YieldReaction ConditionsOperation in experiment
71% With 3-[(ethylimino)methylene]-amino}-N,N,N-trimethyl-1-propanaminium iodide; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 24h;Product distribution / selectivity; Preparation 1 To a RT solution of <strong>[499-49-0]5-methylisophthalic acid</strong> (6.68 g, 37.1 mmol) and DIEA (19.7 ml, 14.4 g, 111 mmol) in CH2CI2 (74 ml) were added SEQUENTIALLY DI-N-PROPYL- amine (5.1 MI, 3.75 g, 37.1 mmol), HOBt (5.01 g, 37.1 mmol) in two portions, and EDCI (7.11 g, 37.1 mmol) in four portions. The reaction mixture was stirred for 24 h, then diluted with 1 N HCI. The mixture was stirred vigorously for 15 min, and the copious solid that precipitated was removed by filtration. The filtrate was diluted with water, and the aqueous phase was adjusted to PH-1. The phases were separated and the aqueous layer extracted twice with CH2CI2. The combined organics were dried (MGS04), filtered, and concentrated. This crude residue was purified by column chromatography (silica, 0No.100percent EtOAc/hexanes) to give a semi-solid that was further recrystallized from 15percent EtOAc/hexanes to give the product (4.5 g). Additional product (2.4 g) was obtained by a second column chromatography of the crystallization mother liquor. These two samples were combined (6.9 g total mass, 26.2 mmol, 71 percent). LCMS (Conditions A): TR = 3.9 min; (M+H) + = 264.
40% 5-Methylisophtalic acid (100-150 mg, 0.55-0.83 mmol) was dissolved in DMF (3 niL), cooled to 0 0C and DIPEA (1 equiv) was added and the mixture was stirred until a clear solution was achieved. PyBOP (1 equiv) was added, and the stirring was continued for 30 min at 0 0C. A solution of amine (dipropylamine, butylmethylamine and i?-(methoxymethyl)pyrrolidine for A- 17, A-18 and A-19 respectively, 1.1 equiv) and DIPEA (1 equiv) in DMF (3 mL) was added dropwise to the activated ester solution and the reaction was stirred for 1 h. Et2O (30 mL) was added followed by 1 M NaOH (10 mL) and the phases were separated. The organic layer was extracted with 2 X 10 mL 1 M NaOH. The combined aqueous phases were acidified to pH 1 with 3 M HCl and extracted with 3 X 10 mL DCM. The combined organic layers were concentrated in vacuo and the product was purified by gradient column chromatography (1 :1 hexanes/ EtOAc - EtOAc with 1percent AcOH throughout. This gave the title compounds with some minor contaminants and the products were used as such without further purification. A-17: 40percent, m/z ES+ 264.2 [M+H]+; A-18: 38percent m/z ES+ 250.2 [M+H]+; A-19: 42percent, m/z ES+ 278.2 [M+H]+.
  • 30
  • [ 499-49-0 ]
  • [ 530-62-1 ]
  • di-tert-butyl toluene-3,5-dicarboxylate [ No CAS ]
  • 3,5-dicarboxybenzyl methanethiosulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; tert-butyl alcohol; 3,5-Dicarboxybenzyl Methanethiosulfonate (1c). 1,1'-Carbonyldiimidazole (6.67 g, 0.0411 mol) was added to a solution of <strong>[499-49-0]toluene-3,5-dicarboxylic acid</strong> (2) (3.364 g, 0.0187 mol) in DMF (30 mL) and the resulting mixture stirred at 40° C. under N2. After 1.5 h DBU (6.15 mIL, 0.041 mol) and t-BuOH (7.7 mL, 0.0822 mol) were added. After 24 h the solution was cooled, ether (150 mL) added and the mixture acidified (HCl (aq.), 1.5 M). The ethereal layer was separated and the aqueous layer further extracted (ether, 150 mL). The organic fractions were combined, washed with water and 10percent K2CO3 (aq.), dried (MgSO4), filtered and the solvent removed. The residue was purified by flash chromatography (EtOAc:hexane, 1:50) to afford a colorless oil which solidified upon standing to give di-tert-butyl toluene-3,5-dicarboxylate (4.58 g, 84percent) as a white solid; mp 86.5-87.5° C. (hexane); IR (film) 1712 cm-1 (C=O), 1606, 1476 cm-1 (Ar C=C); 1H NMR (CDCl3) delta 1.60 (s, 18H, C(CH3)3), 2.43 (s, 3H, CH3), 7.95 (br s, 2H, H-2, H-6), 8.38 (br s, 1H, H-4); 13C NMR (CDCl3) delta 21.4 (CH3), 28.2 (C(H3)3), 81.4 ((CH3)3), 127.7, 132.1, 133.7, 138.1 (Ar), 165.2 (COO).
  • 31
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • copper(II) nitrate [ No CAS ]
  • [Cu(5-methylisophthalate)(water)](water)2 [ No CAS ]
  • 32
  • [ 280-57-9 ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • zinc(II) cation [ No CAS ]
  • [Zn4(5-methylisophthalic acid(2-))4(1,4-diazabicyclo[2.2.2]octane)(H2O)2] [ No CAS ]
  • 33
  • [ 67-56-1 ]
  • [ 499-49-0 ]
  • [ 17649-58-0 ]
YieldReaction ConditionsOperation in experiment
91% With sulfuric acid;Inert atmosphere; Reflux; A 100 mL round bottom flask was charged with <strong>[499-49-0]5-methylisophthalic acid</strong> (Aldrich, 2.0 g, 11.1 mmol, 1 eq) and a stir bar. A reflux condenser was attached, and the system was evacuated and back-filled with Ar (x3). Anhydrous MeOH (25 mL) was added with stirring. Concentrated H2504 (1.8 mL, 3.27 g, 33.3 mmol, 3 eq) was added dropwise. The reaction was heated to reflux overnight. After cooling to room temperature the volatiles were removed via rotary evaporation. The resulting solid was treated cautiously with NaHCO3 (aq, saturated). The solids were collected via vacuum filtration. The filter cake was rinsed with water (x2) and dried under vacuum. 2.11 g (10.1 mmol, 91% yield) of was collected as a pale yellow solid.
90.2% With sulfuric acid; at -15℃; for 14h;Reflux; 50 g of methyl isophthalic acid,100mL methanol,The catalytic amount of concentrated sulfuric acid was added 250mL single-necked round-bottomed flask,Heat to reflux for 12h. Approximately 50 mL of methanol was distilled off under reduced pressure,The remaining reaction mixture was allowed to stand at -15 C for 2 h,A large number of white precipitate precipitation.The cold mixture was filtered,Methanol wash,Drying gave 52.11 g of a white solid (yield 90.2%),spare
76.9% With sulfuric acid; at 20℃; for 12h;Reflux; To a stirred solution of 5-methy isophthalic acid (10 g, 0.056 mol) in methanol (120 ml) was added dropwise sulfuric acid (98 %, 3 ml) at room temperature and was refluxed for 12 hrs. The reaction mixture was cooled and neutralized with saturated aqueous NaHCO3 to pH = 7~8. The resulting precipitate was collected by filtration and washed with saturated aqueous NaCl (30 ml × 2) and distilled water (30 ml × 2). The filter cake was dried in vacuum to give the compound 2f (8.89 g, 76.9 %, Mp: 91-93 ºC). 1H NMR (500 MHz, CDCl3) delta 8.49 (s, 1H); 8.05 (s, 2H); 3.94 (s, 6H); 2.46 (s, 3H).
60% With sulfuric acid; at 80℃; for 10h; step 1: 10 mmol of <strong>[499-49-0]5-methylisophthalic acid</strong> was dissolved in 250 ml of anhydrous methanol, and 10 ml of concentrated sulfuric acid was added thereto, and refluxed at 80 C for 10 hours, then cooled to room temperature, and the reaction liquid was concentrated to obtain a concentrated product; The concentrated product was dissolved in water, then extracted with anhydrous ethyl ether, and then washed with saturated sodium hydrogencarbonate to neutral, dried over anhydrous sodium sulfate overnight, filtered and then filtrate was concentrated to dryness to give Dimethyl 5-methylisophthalate, the yield is 60%;
With sulfuric acid; at 80℃; for 10h; Dissolve 0.07-0.10moL of <strong>[499-49-0]5-methylisophthalic acid</strong> in 150mL of anhydrous methanol, 6mL-9mL of concentrated sulfuric acid was added, and refluxed at constant temperature of 80C for 10h. After spontaneous cooling, rotary evaporation of the reaction mixture and then dissolve with water. Anhydrous ether extraction, and then washed with saturated sodium bicarbonate until neutral, dried over anhydrous sodium sulfate overnight, the filtrate was rotary evaporated to give a white product dimethyl 5-methyl isophthalate
With sulfuric acid; at 80℃; for 12h; Referring to FIG. 1, <strong>[499-49-0]5-methylisophthalic acid</strong> (18 g, 0.1 mol) was added to methanol (400 ml), and then sulfuric acid (8 mL) was added dropwise. Reflux in an oil bath at 80 C for 12 h and cool to room temperature. The pH of the solution was adjusted between 7-8 with saturated NaHCO3. The obtained white solid dimethyl 5-methylisophthalate was separated by filtration and dried.

  • 34
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 68-12-2 ]
  • [Zn4(O)(5-methylisophthalate)3(DMF)2]*3DMF*H2O [ No CAS ]
  • 35
  • [ 105-30-6 ]
  • [ 499-49-0 ]
  • [ 1160157-79-8 ]
  • 36
  • [ 499-49-0 ]
  • C29H37NO4 [ No CAS ]
  • C67H78N2O10 [ No CAS ]
  • 37
  • [ 499-49-0 ]
  • C28H39NO3 [ No CAS ]
  • C65H82N2O8 [ No CAS ]
  • 38
  • [ 499-49-0 ]
  • [ 1363408-19-8 ]
  • C65H74N2O8 [ No CAS ]
  • 39
  • [ 499-49-0 ]
  • [ 1363408-04-1 ]
  • C69H86N2O8 [ No CAS ]
  • 40
  • [ 499-49-0 ]
  • [ 1363408-05-2 ]
  • C69H78N2O8 [ No CAS ]
  • 41
  • [ 499-49-0 ]
  • tetradecyl 4-(4-hydroxyphenylaminomethyl)phenoxyacetate [ No CAS ]
  • C67H86N2O10 [ No CAS ]
  • 42
  • [ 17252-51-6 ]
  • [ 499-49-0 ]
  • [ 6147-53-1 ]
  • [Co2(5-methylisophthalate)2(1,3-bis(4-bipyridyl)propane)2(H2O)]n [ No CAS ]
  • 43
  • [ 67-56-1 ]
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 15420-57-2 ]
  • [Co(5-methylisophthalate)(2,5-bis(3-pyridyl)-1,3,4-oxadiazole)(H2O)2]2*2(methanol) [ No CAS ]
  • 44
  • copper(II) nitrate trihydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 15420-57-2 ]
  • [Cu(5-methylisophthalate)(2,5-bis(3-pyridyl)-1,3,4-oxadiazole)(H2O)]*0.5H2O [ No CAS ]
  • 45
  • [ 67-56-1 ]
  • nickel(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 15420-57-2 ]
  • [Ni(5-methylisophthalate)(2,5-bis(3-pyridyl)-1,3,4-oxadiazole)(H2O)2]2*2(methanol) [ No CAS ]
  • 46
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • uranyl oxalate hydroxide trihydrate [ No CAS ]
  • 47
  • [ 69506-86-1 ]
  • copper(II) acetate tetrahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [Cu2(5-methyl isophthalate)2(1,1'-(1,4-butanediyl)bis(imidazole))] [ No CAS ]
  • 48
  • copper(II) choride dihydrate [ No CAS ]
  • bis(tris(1,2,4-triazolyl)borate)cobalt(II) [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [ 68-12-2 ]
  • [cobalt(II)(tris(triazolyl)borate)2][(copper(II))6(5-methyl-isophthalate)6]*H2O*6DMF [ No CAS ]
  • 49
  • [ 110-96-3 ]
  • [ 499-49-0 ]
  • [ 1285539-09-4 ]
  • 53
  • copper(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • N,N'-bis(4-pyridylmethyl)piperazine [ No CAS ]
  • Cu(II)(5-methylisophthalate)(N,N'-bis(4-pyridylmethyl)piperazine)0.5*H2O [ No CAS ]
  • 54
  • [ 4916-57-8 ]
  • copper(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • Cu(II)(5-methylisophthalate)(1,2-bis(4-pyridyl)ethane)0.5 [ No CAS ]
  • 55
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [ 17433-18-0 ]
  • (bis(4-pyridylformyl)piperazine)(5-methylisophthalate)aquacadmium(II) trihydrate [ No CAS ]
  • 56
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 499-49-0 ]
  • bis(4-pyridylmethyl)homopiperazine [ No CAS ]
  • [ 7732-18-5 ]
  • (bis(4-pyridylmethyl)homopiperazine)bis(5-methylisophthalate)diaquadicadmium(II) dihydrate [ No CAS ]
  • 57
  • [ 4916-57-8 ]
  • [ 499-49-0 ]
  • [ 6046-93-1 ]
  • Cu2(5-methylisophthalic acid(2-))2(1,2-bis(4-pyridyl)-ethane) [ No CAS ]
  • 58
  • [ 499-49-0 ]
  • [ 6046-93-1 ]
  • [ 1135-32-6 ]
  • Cu2(5-methylisophthalic acid(2-))2(1,2-di(4-pyridyl)-ethylene) [ No CAS ]
  • 59
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 15420-02-7 ]
  • Co(2+)*C2N2O(C5H4N)2*C6H3CH3(COO)2(2-)*5H2O=Co(C2N2O(C5H4N)2)(C6H3CH3(COO)2)(H2O)2*3H2O [ No CAS ]
  • 60
  • copper(II) nitrate trihydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 15420-02-7 ]
  • 2Cu(2+)*2C2N2O(C5H4N)2*4C6H3CH3(COO)(COOH)(1-)*H2O=Cu2(C2N2O(C5H4N)2)2(C6H3CH3(COO)(COOH))4*H2O [ No CAS ]
  • 61
  • [ 499-49-0 ]
  • Cd(2+)*2NO3(1-)*8H2O = Cd(NO3)2*8H2O [ No CAS ]
  • [ 7732-18-5 ]
  • [ 15420-57-2 ]
  • ([Cd(2,5-bis(3-pyridyl)-1,3,4-oxadiazole)(5-methylisophthalate)(H2O)](H2O)2)n [ No CAS ]
  • 62
  • manganese (II) sulfate monohydrate [ No CAS ]
  • bis(acetylacetonato)zinc(II) hydrate [ No CAS ]
  • [ 499-49-0 ]
  • ammonium hydroxide [ No CAS ]
  • [Zn2Mn(OH)2(5-methylisophthalate)2]n [ No CAS ]
  • 63
  • bis(acetylacetonato)zinc(II) hydrate [ No CAS ]
  • euroipum(III) sulfate octahydrate [ No CAS ]
  • [ 499-49-0 ]
  • ammonium hydroxide [ No CAS ]
  • [ZnEu(OH)(5-methylisophthalate)2]n [ No CAS ]
  • 64
  • bis(acetylacetonato)zinc(II) hydrate [ No CAS ]
  • euroipum(III) sulfate octahydrate [ No CAS ]
  • [ 499-49-0 ]
  • ammonium hydroxide [ No CAS ]
  • [Zn5Eu(OH)(H2O)3(5-methylisophthalate)6*(H2O)]n [ No CAS ]
  • 65
  • bis(acetylacetonato)zinc(II) hydrate [ No CAS ]
  • samarium(III) sulfate octahydrate [ No CAS ]
  • [ 499-49-0 ]
  • ammonium hydroxide [ No CAS ]
  • [ZnSm(OH)(5-methylisophthalate)2]n [ No CAS ]
  • 66
  • bis(acetylacetonato)zinc(II) hydrate [ No CAS ]
  • terbium(III) sulphate octahydrate [ No CAS ]
  • [ 499-49-0 ]
  • ammonium hydroxide [ No CAS ]
  • [Zn5Tb(OH)(H2O)3(5-methylisophthalate)6]n [ No CAS ]
  • 67
  • bis(acetylacetonato)zinc(II) hydrate [ No CAS ]
  • [ 499-49-0 ]
  • [Zn(5-methylisophthalate)]n [ No CAS ]
  • 68
  • manganese (II) sulfate monohydrate [ No CAS ]
  • [ 499-49-0 ]
  • ammonium hydroxide [ No CAS ]
  • [Mn2Mn(OH)2(5-methylisophthalate)2]n [ No CAS ]
  • 69
  • [ 1915-42-0 ]
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Co(5-methylisophthalate)(4,4'-dipyridylamine)]*3H2O [ No CAS ]
  • 70
  • [ 366-18-7 ]
  • copper(II) nitrate trihydrate [ No CAS ]
  • [ 499-49-0 ]
  • (Cu3(5-methylisophthalic acid)2(5-methylisophthalate)2(2,2'-bipyridine)2)0.5 [ No CAS ]
  • 71
  • [ 855766-92-6 ]
  • aqueous cadmium chloride [ No CAS ]
  • [ 499-49-0 ]
  • [ 1403754-15-3 ]
  • 72
  • [ 499-49-0 ]
  • [ 5743-04-4 ]
  • [ 148854-47-1 ]
  • Cd<SUB>2</SUB>(5-methylisophthalate)<SUB>2</SUB>(1,3-bis(1,2,4-triazole-1-yl)propane)(H<SUB>2</SUB>O)<SUB>2</SUB> [ No CAS ]
  • 73
  • [ 925681-86-3 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Zn2(OH2)2(5-methyl-1,3-benzenedicarboxylate)2(1,2,3,4-tetrakis(4-pyridyl)cyclobutane)]n [ No CAS ]
  • 75
  • [ 499-49-0 ]
  • dimethyl 5-(bromomethyl)isophthalate [ No CAS ]
  • 76
  • [ 499-49-0 ]
  • 1-(3,5-dicarboxybenzyl)-1’-(6-((2-octyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)amino)hexyl)-[4,4’-bipyridin]-1,1’-diium dibromide [ No CAS ]
  • 77
  • cadmium(II) acetate tetrahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 52550-63-7 ]
  • Cd(2+)*C9H6O4(2-)*0.5C12H18N4 [ No CAS ]
  • 78
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [Zn2(H2O)(5-methylisophthalate(2-))2]n [ No CAS ]
  • 79
  • [ 13446-18-9 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ZnMg(H2O)2(5-methylisophthalate(2-))2*3(H2O)]n [ No CAS ]
  • 80
  • [ 366-18-7 ]
  • manganese(II) chloride tetrahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Mn6(2,2'-bipyridine)4(5-methylisophthalic acid(-2H))6]*3.5H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With sodium hydroxide; at 150℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 81
  • [ 366-18-7 ]
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Co3(2,2'-bipyridine)2(5-methylisophthalic acid(-2H))3]*2H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With sodium hydroxide; at 200℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 82
  • [ 366-18-7 ]
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Ni(2,2'-bipyridine)(H2O)(5-methylisophthalic acid(-2H))]*H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With sodium hydroxide; at 150℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 83
  • [ 366-18-7 ]
  • copper(II) choride dihydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Cu3(2,2'-bipyridine)2(5-methylisophthalic acid(-1H))2(5-methylisophthalic acid(-2H))2]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With sodium hydroxide; at 150℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 84
  • [ 366-18-7 ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [ 7646-85-7 ]
  • [Zn2(2,2'-bipyridine)2(H2O)(5-methylisophthalic acid(-2H))2]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; at 200℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 85
  • [ 66-71-7 ]
  • iron(II) chloride tetrahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Fe(1,10-phenanthroline)3]*(5-methylisophthalic acid(-1.5H))*(5-methylisophthalic acid(-0.5H))*(5-methylisophthalic acid)*4.5H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With sodium hydroxide; at 120℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 86
  • [ 66-71-7 ]
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [ 1422466-55-4 ]
YieldReaction ConditionsOperation in experiment
28% With sodium hydroxide; at 180℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 87
  • [ 66-71-7 ]
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Ni3(5-methylisophthalic acid(-2H))3(1,10-phenanthroline)2]*3.8H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
37% With sodium hydroxide; at 200℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 88
  • [ 66-71-7 ]
  • copper(II) choride dihydrate [ No CAS ]
  • [ 499-49-0 ]
  • [Cu3(5-methylisophthalic acid(-1H))2(5-methylisophthalic acid(-2H))2(1,10-phenanthroline)2]n [ No CAS ]
  • [Cu(5-methylisophthalic acid(-1H))2(1,10-phenanthroline)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
12% With sodium hydroxide; In water; at 150℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 89
  • [ 66-71-7 ]
  • [ 499-49-0 ]
  • [ 7646-85-7 ]
  • [Zn4(5-methylisophthalic acid(-2H))4(1,10-phenanthroline)4]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With sodium hydroxide; In water; at 200℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 90
  • copper(II) choride dihydrate [ No CAS ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [Cu3(2,2'-bipyridine)2(5-methylisophthalic acid(-2H))2(OH)2]*H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% With sodium hydroxide; at 150℃; for 72h;Autoclave; General procedure: Under vigorous magnetic stirring, <strong>[499-49-0]5-methylisophthalic acid</strong> (H2mip, 0.090 g, 0.50 mmol) was suspended in 10 ml water, an accurate amount of 1.0 mmol (if not mentioned specially) NaOH was slowly added, and then the (hydrated) chloride salt of manganese, iron, cobalt, nickel, copper or zinc was added. Finally, 2,2?-bipyridine (bpy, 0.078 g, 0.50 mmol) or 1,10-phenanthroline (phen, 0.100 g, 0.50 mmol) was added. The mixture was transferred into a 20 ml Teflon-lined vessel, heated to 120?200 °C at the rate of 5 °C/h, and kept at that temperature for 3 days, then slowly cooled down to room temperature at the rate of 5 °C/h. Crystals were obtained by filtration, washed with water and dried in air. The purity of products was verified by powder X-ray diffraction measurement.
  • 91
  • [ 63400-46-4 ]
  • [ 499-49-0 ]
  • [ 7732-18-5 ]
  • [ 6018-89-9 ]
  • [Ni(mip)(1,6-bis(1,2,4-triazol-1-yl)hexane)(H2O)]*(H2O) [ No CAS ]
  • 92
  • [ 499-49-0 ]
  • dimethyl (2S,2′S)-3,3′-[5-methylbenzene-1,2-diylbis(carbonylsulfanediyl)]bis(2-aminopropanoate) dihydrochloride [ No CAS ]
  • 93
  • [ 499-49-0 ]
  • diethyl (2S,2′S)-3,3′-[5-methylbenzene-1,2-diylbis(carbonylsulfanediyl)]bis(2-aminopropanoate) dihydrochloride [ No CAS ]
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