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Chemical Structure| 121-91-5 Chemical Structure| 121-91-5
Chemical Structure| 121-91-5

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CAS No.: 121-91-5

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Product Details of [ 121-91-5 ]

CAS No. :121-91-5
Formula : C8H6O4
M.W : 166.13
SMILES Code : O=C(O)C1=CC=CC(C(O)=O)=C1
MDL No. :MFCD00002516
InChI Key :QQVIHTHCMHWDBS-UHFFFAOYSA-N
Pubchem ID :8496

Safety of [ 121-91-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 121-91-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 40.36
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

74.6 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.75
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.66
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.08
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.2
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.61
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.06

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.15
Solubility 1.17 mg/ml ; 0.00702 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.84
Solubility 0.24 mg/ml ; 0.00144 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.14
Solubility 12.1 mg/ml ; 0.0729 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.13 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.06

Application In Synthesis of [ 121-91-5 ]

* 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 [ 121-91-5 ]

[ 121-91-5 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 67-56-1 ]
  • [ 121-91-5 ]
  • [ 62638-06-6 ]
  • 2
  • [ 121-91-5 ]
  • [ 328-72-3 ]
  • 3
  • [ 201230-82-2 ]
  • [ 108-36-1 ]
  • [ 121-91-5 ]
  • [ 1459-93-4 ]
  • [ 618-89-3 ]
  • 4
  • [ 35099-89-9 ]
  • selenium [ No CAS ]
  • [ 121-91-5 ]
  • [ 569-51-7 ]
  • 5
  • [ 52567-51-8 ]
  • selenium [ No CAS ]
  • [ 121-91-5 ]
  • [ 569-51-7 ]
  • 6
  • [ 121-91-5 ]
  • [ 23351-91-9 ]
YieldReaction ConditionsOperation in experiment
86% With sulfuric acid; bromine; silver sulfate; at 55℃; for 25h; 33.23 g (0.2 mol) of isophthalic acid and 37.42 g (0.12 mol) of silver sulphate are dissolved in 330 ml of sulphuric acid. 13.3 ml (0.26 mol) of bromine are then added over 1 h. The solution is heated at 55 C. for 24 h. The medium is then poured into ice, the insoluble material is filtered and taken up in ethyl acetate. The remaining solid is taken up in water and basified with a saturated aqueous sodium hydrogen carbonate solution. The insoluble material is filtered and the filtrate is acidified and then extracted with ethyl acetate. The organic phase is washed with water and then dried over magnesium sulphate and concentrated. [00640] White powder. m=42.1 g. Y=86%. m.p.=285-7 C. 1H NMR (DMSO): 8.40 (2H, s), 8.57 (1H, t), 13.76 (2H, COOH, s).
86.7% With silver(II) sulfate; sulfuric acid; bromine; In water; at 60℃; for 32h; A mixture of A (12.2 g, 73.5 mmol), Ag2SO4 (13.3 g, 43 mmol) and Br2 (5ml, 97 mmol) in conc. sulphuric acidwas stirred at 60C for 32 h. The excess of Br2 was removed by addition of saturated Na2S2O3 solution very slowly. Theresidue was poured into ice-water. The solids were isolated by filtration and given into a NaHCO3 solution. The AgBrwas then removed by filtration. The solution was acidified with concentrated hydrochloric acid to give white precipitates.The solid was filtered and washed with water several times to give the product as white solid 20.5g (Yield. 86.7%). 1HNMR(DMSO-d6): delta = 8.23 (d, 2H), 8.40 (t, 1H).
86.7% With silver(II) sulfate; sulfuric acid; bromine; at 60℃; for 32h; A mixture ofA (12.2 g, 73.5 mmol), Ag2SO4 (13.3g, 43 mmol) and Br2 (5 ml, 97 mmol) in conc. sulphuric acid was stirred at 60 C. for 32 h. The excess of Br2 was removed by addition of saturated Na2S2O3 solution very slowly. The residue was poured into ice-watet The solids were isolated by filtration and given into a NaHCO3 solution. The AgBr was then removed by filtration. The solution was acidified with concentrated hydrochloric acid to give white precipitates. The solid was filtered and washed with water several times to give the product as white solid 20.5 g (Yield. 86.7%). 1H-NMR (DMSO-d5): oe=8.23 (d, 2H), 8.40 (t, 1H).
20% With N-Bromosuccinimide; sulfuric acid; at 60℃; Into a 100-mL round-bottom flask, was placed a solution of isophthalic acid (10 g, 60 24 mmol, 1 00 equiv) in 980ZoH2SO4 (60 mL) This was followed by the addition of N-bromosuccimmide (12 80 g, 72 32 mmol, 1 20 equiv), in portions at 6O0C in 10 mm The resulting solution was stirred overnight at 6O0C in an oil bath The reaction was cooled to room temperature and then quenched by the addition of water/ice The solids were collected by filtration, and washed with 2x60 mL of hexane The solid was dried in an oven under reduced pressure The crude product was purified by re-crystallization from ethyl acetate to give 3 g (20%) of 5-bromoisophthalic acid as a white solid.
With N-Bromosuccinimide; sulfuric acid; water; at 59.84℃; for 20h;Sealed tube; 5-Bromoisophthalic acid was prepared under the hydrothermal conditions. A mixture of isophthalic acid (16.6 mg, 0.1 mmol), H2SO4 (9.8 mg, 0.2mmol) and N-bromosuccinimide (NBS) (14.13 mg, 0.1 mmol), H2O (12 mL) was sealed into a 25 mL stainless steel reactor with a Teflon liner and heated at 333 K for 20 h. The reactor was then cooled slowly to room temperature and the solution filtered. Yellow block-shaped crystals were obtained from the filtrate after several days at room temperature.
13.2 g With N-Bromosuccinimide; sulfuric acid; at 60℃; for 6h; Isophthalic acid (II) (5 g, 60 mmol) was dissolved in concentrated sulfuric acid (30 mL) at room temperature and raised to 60 C. NBS (10.6 g, 60 mmol) was then added to the solution in three batches and 3 g was added every half hour. TLC followed the reaction. After the reaction was completed, the reaction solution was poured into ice (200 g) and precipitated as a white solid. Filtered, filtered with water (100 mL) and petroleum ether (50 mL). The solvent was evaporated to dryness using a rotary evaporator to give 13.2 g of 5-bromoisophthalic acid as a white solid in a yield of 90% and used directly in the next step.
12 g With N-Bromosuccinimide; sulfuric acid; at 60℃; for 2h; A (14.0 g, 0.084 mol) was dissolved in 40 mL cone. H2SO4 at 60 C under stirring. N-Bromosuccinimide (NBS, 16 g, 0.090 mol) was added to the reaction in portions over 1 hour and the mixture was stirred at 60 C for an additional hour. After the reaction was completed, the mixture was poured into 200 g crushed ice and stirred at room temperature for 1 hour. Light yellow solid was obtained by filtration and washed with DI water (100 mL). The crude product was recrystallized from ethyl acetate to give pure B (12 g, 59 % yield).

  • 8
  • [ 121-91-5 ]
  • [ 379711-35-0 ]
  • [ 379711-34-9 ]
  • [ 23351-91-9 ]
YieldReaction ConditionsOperation in experiment
0 - 4.9%; 0 - 23.5%; 11.9 - 80.1% With sulfuric acid; sulfur trioxide; bromine; at 110 - 150℃; for 7 - 22h; Into a 50 ml pressure and sealable glass tube, 1.66 g (10 mmol) of isophthalic acid, 6.00 g of 10 wt percent fuming sulfuric acid and 1.6 g (10 mmol) of bromine were charged, and the content was stirred at 130° C. for 22 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. The resulting solid was filtered off, washed with cooling, and further dried under reduced pressure to give 2.41 g (purity: 83.5percent) of a crude crystal of the aimed product (yield: 81.9percent). Then, the crystals were solved in 10 g of methanol at 60° C., cooled to room temperature, and thereafter filtered off to give 1.61 g (purity: 100percent) of a white crystal (yield of recrystallization: 80.1percent). This crystal was identified as 5-bromopisophthalic acid by MASS, 1H-NMR and melting point. EXAMPLES 2 TO 7 [0033] Procedures were carried out similarly to that of Example 1 except that the reaction temperature, the concentration of fuming sulfuric acid and the amount of bromine were changed. The results on the resulting monobromo products were shown in Table 1. [TABLE-US-00001] TABLE 1 Concentration of Fuming Quantitative Yield (percent) Ex. Sulfuric Acid Bromine Tempera- Time 4,5- 2,5- No. (wt percent)-(g) g(mmol) ture(° C.) (h.) 5BIP IP DBIP DBIP 2 10-6 1.6(10) 110 22 34.5 58.0 trace - 3 20-6 1.6(10) 110 22 48.6 43.2 trace - 4 30-6 1.6(10) 110 22 62.8 24.6 2.3 - 5 10-6 1.6(10) 150 22 77.0 4.1 8.0 - 6 20-6 1.6(10) 150 7 53.8 46.5 0.7 - 7 10-6 3.2(20) 150 7 79.1 6.4 5.8 trace IP: Isophthalic Acid, 5BIP:5-Bromoisophthalic Acid, 4,5-DBIP: 4,5-Dibromoisophthalic Acid 2,5-DBIP: 2,5-Dibromoisophthalic Acid EXAMPLE 8 [0034] Into a 50 ml pressure and sealable glass tube, 1.66 g (10 mmol) of isopthalic acid, 6.00 g of 30 wt percent fuming sulfuric acid and 1.6 g (10 mmol) of bromine were charged, and the content was stirred at 150° C. for 22 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. Then, the resulting solid was filtered off, washed with cooling, and further purified by column chromatography on silica gel (chloroform/methanol=6/1, v/v) to give 0.51 g (yield: 20.7percent) of 5-bromoisophthalic acid, 0.76 g (yield: 23.5percent) of 4,5-dibromoisophthalic acid and 0.07 g (yield: 2.1percent) of 2,5-dibromoisophthalic acid. These crystals were identified by MASS, 1H-NMR and melting point. EXAMPLES 9 TO 16 [0035] Procedures were carried out similarly to that of Example 8 except that the reaction temperature, the concentration of fuming sulfuric acid and the amount of bromine were changed. The results on the resulting monobromo and dibromo products were shown in Table 2. [TABLE-US-00002] TABLE 2 Concentration of Fuming Quantitative Yield (percent) Ex. Sulfuric Acid Bromine Tempera- Time 4,5- 2,5- No. (wt percent)-(g) g(mmol) ture(° C.) (h.) 5BIP IP DBIP DBIP 9 60-6 1.6(10) 110 22 45.0 1.4 18.7 1.0 10 20-6 1.6(10) 130 22 49.2 0.0 15.3 trace 11 30-6 1.6(10) 130 22 53.1 0.8 13.6 1.0 12 20-6 1.6(10) 150 22 43.1 0.0 20.0 0.8 13 20-6 3.2(20) 150 7 37.5 0.0 23.3 1.5 14 10-12 1.6(10) 150 7 47.0 0.6 18.1 1.2 15 20-12 1.6(10) 150 7 49.8 0.7 20.3 1.4 16 20-12 3.2(10) 150 7 11.9 0.0 26.2 4.9 IP: Isophthalic Acid, 5BIP:5-Bromoisophthalic Acid, 4,5-DBIP: 4,5-Dibromoisophthalic Acid 2,5-DBIP: 2,5-Dibromoisophthalic Acid
  • 9
  • [ 1459-93-4 ]
  • dimethyl 2,5-dibromoisophthalate [ No CAS ]
  • [ 379711-35-0 ]
  • [ 379711-34-9 ]
  • [ 244768-63-6 ]
  • [ 121-91-5 ]
  • [ 51760-21-5 ]
  • [ 23351-91-9 ]
YieldReaction ConditionsOperation in experiment
0.9%; 4.9%; 7.2%; 0.2%; 19.6%; 7.0%; 50.4% With sulfuric acid; sulfur trioxide; bromine; at 120℃; for 7h; Into a 100 ml pressure and sealable glass tube, 9.70 g (50 mmol) of dimethyl isophthalate, 30.00 g of 10 wt percent fuming sulfuric acid and 10.40 g (100 mmol) of bromine were charged, and the content was stirred at 120° C. for 7 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. The resulting solid was filtered off, washed with cooling, and further dried under reduced pressure to give 11.95 g of a crude crystal of the aimed product (reaction yield: 50.4percent 5-bromoisophthalic acid, 19.6percent isophthalic acid, 4.9percent 2,5-dibromoisophthalic acid, 7.2percent 4,5-dibromoisophthalic acid, 7.0percent dimethyl 5-bromoisophthalate, 1.5percent dimethyl isophthalate, 0.9percent dimethyl 2,5-dibromoisophthalate and 0.2percent dimethyl 4,5-dibromoisophthalate). Then, dimethyl esters were derived from the crystal by heating and stirring it with 65.50 g (2.04 mol) of methanol and 1.75 g (30 mol percent) of sulfuric acid in an autoclave at 120° C. [0038] In succession, the esters were subjected to rectification to give 6.73 g (yield: 49.3percent, vacuum boiling point: 159° C./4.8mmHg) of aimed dimethyl 5-bromoisophthalate and 1.67 g (yield: 17.2percent, vacuum boiling point: 133° C./4.8mmHg) of dimethyl isophthalate corresponding to a raw material. The resulting crystals were identified as dimethyl 5-bromoisophthalate and 5-bromoisophthalic acid by MASS, 1H-NMR and melting point.
  • 10
  • [ 126-33-0 ]
  • [ 121-91-5 ]
  • [ 506-77-4 ]
  • [ 626-17-5 ]
YieldReaction ConditionsOperation in experiment
91% EXAMPLE 5 83 g isophthalic acid (0.5 mol) are added to 200 ml tetramethylene sulphone and heated to 210-220 C. At this temperature 61.5 g cyanogen chloride (1 mol) are added dropwise within 2 hours, the mixture is stirred for a further 15 minutes, filtered, allowed to cool, poured into water and the reaction product precipitated is filtered. Yield: 58 g isophthalic acid dinitrile (91% of theory), m.p.: 162 C. (from ethyl acetate).
  • 11
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 121-91-5 ]
  • [ 1402130-15-7 ]
  • 12
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 121-91-5 ]
  • [ 1323396-33-3 ]
  • 13
  • [ 7343-34-2 ]
  • [ 121-91-5 ]
  • [ 7732-18-5 ]
  • [ 5970-45-6 ]
  • [ 68-12-2 ]
  • ([Zn5(3,5-dimethyl-1H-1,2,4-triazole-H)3(isophthalic acid-2H)3(OH)]*N,N'-dimethylformamide*H2O)n [ No CAS ]
  • 14
  • [ 121-91-5 ]
  • [ 499-49-0 ]
  • aluminium(III) chloride hexahydrate [ No CAS ]
  • 0.75C8H4O4(2-)*Al(3+)*HO(1-)*0.25C9H6O4(2-) [ No CAS ]
  • 15
  • [ 121-91-5 ]
  • aluminium(III) chloride hexahydrate [ No CAS ]
  • [ 23351-91-9 ]
  • [ 7732-18-5 ]
  • [ 68-12-2 ]
  • AlOH(1,3-benzenedicarboxylate)0.8(5-bromo-1,3-benzenedicarboxylate)0.2 [ No CAS ]
  • 16
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 121-91-5 ]
  • [ 1610798-73-6 ]
YieldReaction ConditionsOperation in experiment
68% With sodium hydroxide; In water; at 160℃; for 48h;pH 6;Autoclave; High pressure; The mixture of NiCl2.6H2O (0.0475 g, 0.2 mmol), isophthalic acid (0.0332 g, 0.2 mmol), and btx (0.048 g, 0.2 mmol) was dissolved in 10 mL of distilled water. The pH value was then adjusted to 6.0 with 1 M NaOH solution. The resulting solution was transferred and sealed in a 25 mL Teflon-lined stainless steel vessel and heated at 160C for 2 days. The green crystals were obtained after the reaction system was slowly cooled to room temperature. The yield was 0.065 g (68%). Anal. Calcd. for C20H18N6NiO5 (%): C, 49.93; H, 3.77; N, 17.47. Found: C, 49.70;H, 3.88; N, 17.20. IR (KBr, cm-1): 3413(m), 3120(w), 1607(m),1525(s), 1479(w), 1440(w), 1404(m), 1372(s), 1283(w), 1134(m),1022(w), 744(w), 721(m), 676(w).
  • 17
  • [ 82410-79-5 ]
  • zinc nitrate tetrahydrate [ No CAS ]
  • [ 121-91-5 ]
  • [Zn(1,3-benzenedicarboxylate)(1,4-bis(2-methyl-1H-imidazol-1-ylmethyl)benzene)0.5]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In water; at 160.0℃; for 96h;High pressure; The mixture of Zn(NO3)2·4H2O (0.198 g, 1 mmol), H2BDC (0.166 g, 1 mmol),NaOH (0.08 g, 2 mmol), bmib (0.266 g,1 mmol) and distillated water (15 mL) washeated to 160 C for 96 h in a 25-mL stainless steel reactor with a Teflonliner. Colorless block crystals of 1 were obtained. Elemental Anal. Calcd.(%)for C16H13ZnN2O4: C, 52.99; H, 3.61;N, 7.72. Found: C,52.97; H, 3.60; N, 7.74.IR: 1631 s, 1422 s, 1355 m, 1278 s,1197 w, 1007 m, 958 w, 869 w, 746 m.
  • 18
  • [ 121-91-5 ]
  • [ 7732-18-5 ]
  • [ 5743-04-4 ]
  • [ 69506-85-0 ]
  • [Cd(1,3-bis(imidazole)propane)(isophthalic acid)]*H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With sodium hydroxide; at 110℃; for 72h; A mixture of Cd(OAc)2.2H2O (0.2 mmol, 60 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.20 mmol, 35.2 mg), NaOH (0.2 mmol, 8 mg) and 1.3-bdc (0.20 mmol, 38.0 mg) in distilled water (4 mL) was placed in a vial, heated to 110C for 3 d, and then cooled to room temperature over 24 h. Colorless block crystals of 3 were obtained. Yield: 76% based on cadmium. Elemental analysis (%): calcd for C17H18CdN4O5 (Mr = 470.75): C 43.33, H 3.82, N 11.89; found: C 43.28, H 3.77, N11.96. IR (cm-1): 3414 (bs), 3122 (w), 1601 (s), 1551 (s), 1435(w), 1232 (m), 1096 (m), 932 (w), 749 (s), and 622 (w).
  • 19
  • [ 121-91-5 ]
  • [ 7732-18-5 ]
  • [ 5970-45-6 ]
  • [ 69506-85-0 ]
  • [Zn(1,3-bis(imidazole)propane)(isophthalic acid)]*2H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With sodium hydroxide; at 110℃; for 72h; General procedure: A mixture of Cd(OAc)2.2H2O (0.2 mmol, 60 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.20 mmol, 35.2 mg), NaOH (0.2 mmol, 8 mg) and 1.3-bdc (0.20 mmol, 38.0 mg) in distilled water (4 mL) was placed in a vial, heated to 110C for 3 d, and then cooled to room temperature over 24 h. Colorless block crystals of 3 were obtained. Yield: 76% based on cadmium. Elemental analysis (%): calcd for C17H18CdN4O5 (Mr = 470.75): C 43.33, H 3.82, N 11.89; found: C 43.28, H 3.77, N11.96. IR (cm-1): 3414 (bs), 3122 (w), 1601 (s), 1551 (s), 1435(w), 1232 (m), 1096 (m), 932 (w), 749 (s), and 622 (w).
  • 20
  • cadmium(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 121-91-5 ]
  • [ 7732-18-5 ]
  • [Cd(bbtz)(1,3-benzenedicarboxylate)(H2O)]*H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In methanol;pH 6.5; General procedure: A 5 mL MeOH/H2O (3:7, v/v) solution was carefully layered over a 5 mL aqueous solution of Cd(NO3)2*6H2O (0.2 mmol) in a test tube. 1,2-H2bdc (0.2 mmol) in 2 mL water was adjusted to pH 6.5 with a dilute NaOH solution and mixed with <strong>[143131-66-2]bbtz</strong> (0.2 mmol) in 2.5 mL MeOH. Then the mixed solution of 1,2-bdc and <strong>[143131-66-2]bbtz</strong> was carefully layered over the above solution in a test tube. Colorless crystals 1 were obtained after three weeks.
  • 21
  • [ 121-91-5 ]
  • [ 7732-18-5 ]
  • copper(II) nitrate [ No CAS ]
  • [ 69506-85-0 ]
  • [Cu(1,3-bis(imidazolyl)propane)(isophthalate)]·H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% at 120℃; for 72h;Autoclave; High pressure; A mixture of 1,3-bdc (0.10 mmol,16.7 mg), 1,3-<strong>[69506-85-0]bip</strong> (0.10 mmol, 17.6 mg) and Cu(NO3)2 (0.10 mmol,24.1 mg) in distilled water (15 mL) was placed in a Teflon-lined stainless steel vessel, heated to 120 C for 3 d, and then cooled to room temperature over 24 h. Blue block crystals of the title compound were collected. Yield 71%. Anal calcd for C17H18CuN4O5 (Mr = 421.88):C, 48.35; H, 4.26; N, 13.27; found: C, 48.61; H, 4.04; N, 13.40%. IR (cm-1): 3433 (s),3120 (s),2928 (m),1612 (s),1557 (m),1396(m),1352 (s),1235 (w), 1096 (m), 733 (m).
  • 22
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 121-91-5 ]
  • [ 1258859-29-8 ]
  • [ 75-05-8 ]
  • [Co2(tetrakis[4-(1-imidazolyl)phenyl]methane)(benzene-1,3-dicarboxylic acid(-2H))2]*0.5CH3CN [ No CAS ]
  • 23
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 121-91-5 ]
  • [ 1258859-29-8 ]
  • 1.95Zn(2+)*0.05Co(2+)*C37H28N8*2C8H4O4(2-) [ No CAS ]
  • 24
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 121-91-5 ]
  • [ 1258859-29-8 ]
  • 1.54Zn(2+)*C37H28N8*2C8H4O4(2-)*0.46Co(2+)*H2O [ No CAS ]
  • 25
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 121-91-5 ]
  • [ 1258859-29-8 ]
  • [Zn2(tetrakis[4-(1-imidazolyl)phenyl]methane)(benzene-1,3-dicarboxylic acid(-2H))2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; acetonitrile; at 150.0℃; for 48h;Microwave irradiation; Take zinc nitrate hexahydrate Zn(NO3)2·6H2O (0.030g, 0.1mmol),Isophthalic acid 1,3-H2BDC (0.016g, 0.1mmol)And tetra[4-(1-imidazolyl)phenyl]methane (0.029 g, 0.05 mmol)Put in 8mL heat-resistant glass tube,After adding 3 mL of a mixed solvent acetonitrile/water in a volume ratio of 1:1, it was blocked.The temperature was reacted at 150 C for 2 days in an oven, and slowly lowered to room temperature at a rate of 5 C / hour.After filtering, washing with distilled water, drying to obtain yellow crystals as product 1,That is, a zinc coordination polymer having a molecular formula of C53H36N8O8Zn2.
  • 26
  • [ 82410-79-5 ]
  • copper(II) nitrate trihydrate [ No CAS ]
  • [ 121-91-5 ]
  • [Cu2(1,4-bis(2-methyl-imidazol-1-ylmethyl)benzene)2(isophthalate)2]n [ No CAS ]
  • 27
  • [ 121-91-5 ]
  • [ 7732-18-5 ]
  • [ 112881-51-3 ]
  • [ 7646-85-7 ]
  • [Zn(4′-(4-pyridyl)2,2′:6′,2″-terpyridine)(1,3-benzenedicarboxylate)]·3H2O [ No CAS ]
 

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