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Structure of 6018-89-9

Chemical Structure| 6018-89-9

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Product Details of [ 6018-89-9 ]

CAS No. :6018-89-9
Formula : C4H14NiO8
M.W : 248.84
SMILES Code : CC([O-])=O.CC([O-])=O.[H]O[H].[H]O[H].[H]O[H].[H]O[H].[Ni+2]
MDL No. :MFCD00066973
InChI Key :OINIXPNQKAZCRL-UHFFFAOYSA-L
Pubchem ID :62601

Safety of [ 6018-89-9 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302+H332-H317-H334-H341-H350-H360-H372-H410
Precautionary Statements:P201-P260-P273-P280-P304+P340+P312-P308+P313-P391
Class:9
UN#:3077
Packing Group:

Computational Chemistry of [ 6018-89-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 0
Fraction Csp3 0.5
Num. rotatable bonds 0
Num. H-bond acceptors 8.0
Num. H-bond donors 4.0
Molar Refractivity 35.31
TPSA ?

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

117.18 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.0
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

-2.32
Log Po/w (WLOGP)?

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

-2.74
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.

-3.77
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

-0.48
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-1.86

Water Solubility

Log S (ESOL):?

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

0.08
Solubility 298.0 mg/ml ; 1.2 mol/l
Class?

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

Highly soluble
Log S (Ali)?

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

0.4
Solubility 619.0 mg/ml ; 2.49 mol/l
Class?

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

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

0.53
Solubility 851.0 mg/ml ; 3.42 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

Low
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.

-9.47 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

2.0
Bioavailability Score?

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

0.55

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)

1.39

Application In Synthesis of [ 6018-89-9 ]

* 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 [ 6018-89-9 ]

[ 6018-89-9 ] Synthesis Path-Downstream   1~35

  • 1
  • [ 504-29-0 ]
  • [ 5027-32-7 ]
  • [ 6018-89-9 ]
  • Ni2(OC(CH3)CC(CH3)N(C5H4N))2(CH3COO)2 [ No CAS ]
  • 2
  • [ 5027-32-7 ]
  • [ 6018-89-9 ]
  • [ 95-55-6 ]
  • Ni2(OC(CH3)CC(CH3)N(C6H4(OH)))2(CH3COO)2 [ No CAS ]
  • 3
  • [ 102-52-3 ]
  • [ 68176-57-8 ]
  • [ 6018-89-9 ]
  • [ 96411-84-6 ]
  • 4
  • [ 33421-36-2 ]
  • [ 143-66-8 ]
  • [ 6018-89-9 ]
  • [ 68-12-2 ]
  • [Ni2(C5H4NC6H4O)2((CH3)2NCHO)6](2+)*2[B(C6H5)4](1-)*(C2H5)2O=[Ni2(C5H4NC6H4O)2((CH3)2NCHO)6][B(C6H5)4]2*(C2H5)2O [ No CAS ]
  • 5
  • [ 26239-55-4 ]
  • [ 6018-89-9 ]
  • [(sodium)2 nickel(II) (N-carbamoylmethyl-iminodiacetate)2(water)4]n [ No CAS ]
  • 6
  • [ 6296-99-7 ]
  • [ 6018-89-9 ]
  • Ni(NHCHC(COOCH2CH3)C(OCH2CH3)O)2 [ No CAS ]
  • 7
  • [ 110-99-6 ]
  • [ 2645-22-9 ]
  • europium(III) oxide [ No CAS ]
  • [ 7732-18-5 ]
  • [ 6018-89-9 ]
  • [EuNi2(4,4'-bipyridyl disulfide)2(oxydiacetate)3(H2O)4]*11H2O [ No CAS ]
  • 8
  • [ 110-86-1 ]
  • [ 23351-91-9 ]
  • [ 6018-89-9 ]
  • Ni(2+)*3NC5H5*BrC6H3(CO2)2(2-)=Ni(NC5H5)3(BrC6H3(CO2)2) [ No CAS ]
  • 9
  • [ 69506-86-1 ]
  • [ 23351-91-9 ]
  • [ 6018-89-9 ]
  • [ 1314760-62-7 ]
  • 10
  • [ 17252-51-6 ]
  • [ 23351-91-9 ]
  • [ 6018-89-9 ]
  • [ 1379609-53-6 ]
  • 11
  • [ 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 ]
  • 12
  • [ 2645-22-9 ]
  • [ 23351-91-9 ]
  • [ 6018-89-9 ]
  • [Ni2(H2O)(5-bromoisophthalate)2(4,4-dipyridylsulfide)2]n [ No CAS ]
  • 13
  • [ 37718-11-9 ]
  • [ 7732-18-5 ]
  • [ 6018-89-9 ]
  • [ 68-12-2 ]
  • 8Ni(2+)*12H2O*4HO(1-)*6C4H2N2O2(2-)*4.5C3H7NO [ No CAS ]
  • 14
  • [ 1445869-56-6 ]
  • [ 6018-89-9 ]
  • [ 764-52-3 ]
  • C30H30F3N3NiO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With potassium carbonate; In ethanol; at 60 - 70℃; General procedure: To a flask containing ethanol solution of reagent 3 (1 equiv.), Ni(OAc)2·4H2O (4 equiv.), racemic amino acid (2.0 equiv.), was added K2CO3 (15 equiv.), and the reaction mixture was stirred at 60-70 C. The progress of the reaction was monitored by TLC and upon completion (consumption of the reagent 3), the reaction mixture was poured into ice water. The target product was extracted several times with CH2Cl2. The combined organic layer was dried over anhydrous MgSO4 and evaporated under vacuum. After evaporation of the solvents and silica-gel column chromatography, the target complexes 5a-c and 6a,b were obtained in diastereomerically pure form.
  • 15
  • [ 33105-81-6 ]
  • [ 1644308-41-7 ]
  • [ 6018-89-9 ]
  • C31H30Cl3N3NiO3 [ No CAS ]
  • 16
  • (S)-N-(2-benzoyl-4-chlorophenyl)-2-[3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]acetamide [ No CAS ]
  • [ 30163-20-3 ]
  • [ 6018-89-9 ]
  • C46H33BrClN3NiO3 [ No CAS ]
  • C46H33BrClN3NiO3 [ No CAS ]
  • 17
  • (S)-N-(2-benzoyl-4-chlorophenyl)-2-[3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]acetamide [ No CAS ]
  • [ 18910-27-5 ]
  • [ 6018-89-9 ]
  • C48H36ClN3NiO4 [ No CAS ]
  • C48H36ClN3NiO4 [ No CAS ]
  • 18
  • [ 33105-81-6 ]
  • (R)-N-(2-benzoyl-4-chlorophenyl)-2-[3,5-dihydro-4H-dinaphtho[2,1-c:1',2'-e]azepine-4-yl]acetamide [ No CAS ]
  • [ 6018-89-9 ]
  • C43H36ClN3NiO3 [ No CAS ]
  • C43H36ClN3NiO3 [ No CAS ]
  • 19
  • (S)-N-(2-benzoyl-4-chlorophenyl)-2-[3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]acetamide [ No CAS ]
  • [ 6018-89-9 ]
  • [ 149597-91-1 ]
  • C52H38ClN3NiO3 [ No CAS ]
  • C52H38ClN3NiO3 [ No CAS ]
  • 20
  • [ 288-32-4 ]
  • [ 1761-56-4 ]
  • [ 6018-89-9 ]
  • [Ni(2-((2-oxybenzylidene)amino)phenolate)(Im)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In methanol; for 3h;Reflux; To a stirring solution of sapH2 ligand (0.106 g, 0.5 mmol) inmethanol (10 mL), an equimolar solution of Ni(OAc)24H2O(0.124 g, 0.5 mmol) in 10 mL methanol was added drop-wise fromthe dropping funnel. The resulting solution was stirred and heated.Then 0.034 g (0.5 mmol) methanolic solution of the imidazole wasadded to reaction mixture. The reaction mixture was refluxed for3 h. The single crystals suitable for X-ray data collection wereobtained by slow evaporation of the methanol solution after days.The crystals were filtered off, washed with a small amount of coldmethanol and dried under vacuum. Scheme 1 shows the schematicrepresentation of the synthetic procedure for the preparation ofthe complexes. Yield: 85%. Red color crystals. Mol. Wt.: 337.98Anal. Calc. for C16H13N3NiO2: C, 56.87; H, 3.87; N, 12.43. Found:C, 56.57; H, 3.69; N, 12.35%. FT-IR: mmax cm1 (KBr): 1606 (CN),1273 (C-O), 3147 (N-H), 3053 (C-H Ar), 1483, 1527 (CC Ar),2852 (C-H). UV-Vis: kmax (nm) (e, M1 cm1) (CH3CN): 246(41900), 269 (21800), 297 (8400), 418 (19500), 439 (16300), 527(820), 1H NMR (CDCl3, 400 MHz): 6.55 (m, 1H, Ar), 6.69 (m, 1H,Ar) 6.75 (dd, 1H, Ar), 6.94 (dbr, 1H, Ar), 7.01 (m, 2H, Ar), 7.22 (m,2H, Ar), 7.42 (d-d, 1H, Ar), 7.59 (dd, 1H, Ar), 7.87 (s, 1H, Ar), 8.15(s, 1H, CHN), 9.9 (s, 1H, NH).
75% In methanol; acetonitrile; for 2h;Reflux; General procedure: We added a solution of nickel(II) acetate tetrahydrate (0.497g; 0.002mol) in MeOH (30mL) and solid PPh3 (0.524g; 0.002mol) to a solution of Schiff base H2L (0.426g; 0.002mol) in MeCN (30mL). The resulting solution was refluxed for 2h and then left to evaporate slowly at ambient temperature. Well shaped red-brown crystals of complex 5a suitable for single crystal X-ray structure analysis were collected after few days by filtration, washed with methanol and finally dried at ambient temperature.
  • 21
  • [ 616-47-7 ]
  • [ 1761-56-4 ]
  • [ 6018-89-9 ]
  • [Ni(sap)(1-methylimidazole)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% In ethanol; for 3h;Reflux; This complex was prepared by the same method as for complex(1), except that 0.041 g (0.5 mmol) of the 1-Me-imidazole was usedinstead of imidazole and ethanol was used as solvent. Red crystalssuitable for X-ray crystallography were produced by slow evaporationof reaction solution at room temperature. The crystals were filtered off, washed with a small amount of cold ethanol and driedunder vacuum. Yield: 83%. Red color crystals. Mol. Wt.: 352.01Anal. Calc. for C17H15N3NiO2: C, 56.01; H, 4.29; N, 11.93. Found:C, 55.50; H, 4.21; N, 11.89%. FT-IR: mmax cm1 (KBr): 1603(CN),1273 (C-O), 3111 (C-H Ar) 1527,1481 (CC Ar), UV-Vis: kmax(nm) (e, M1 cm1) (CH3CN): 246 (41700), 267 (21800), 294(8300), 420 (19500), 439 (16100), 535 (845), 1H NMR (CDCl3,400 MHz): 3.75 (s, 3H), 6.55 (m, 1H, Ar), 6.68 (m, 1H, Ar), 6.75(dd, 1H, Ar) 6.85 (t, 1H, Ar), 6.95 (dbr, 1H, Ar), 7 (m, 1H, Ar) 7.13(t, 1H, Ar), 7.22 (m, 1H, Ar), 7.41 (dd, 1H, Ar), 7.58 (dd, 1H, Ar),7.7 (s, 1H, Ar), 8.15 (s, 1H, CHN).
  • 22
  • [ 110-91-8 ]
  • [ 1761-56-4 ]
  • [ 6018-89-9 ]
  • [Ni(sap)(morpholine)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% In methanol; for 3h;Reflux; This complex was prepared by the same method as for complex(1), except that 1 mL of the morpholine was used instead of imidazole.The resulting precipitate after 3 h reflux, was filtered off,washed with 10 mL of methanol and air dried. Recrystallizationfrom chloroform and ethanol yielded single crystals of complexsuitable for X-ray crystallography. The crystals were filtered off,washed with a small amount of cold ethanol and dried under vacuum.Yield: 86%. Red color crystals. Mol. Wt.: 356.02 Anal. Calc. forC17H18N2NiO3: C, 57.35; H, 4.81; N, 7.86. Found: C, 56.14; H, 4.56;N, 7.80%. FT-IR: mmax cm1 (KBr): 1603(CN), 1273 (C-O) 1483, 527(CC) 3275 (N-H) 2848, 2954 (C-H mrpln). UV-Vis: kmax (nm) (e,M1 cm1) (CH3CN): 243 (43800), 266 (21600), 295 (7100), 416(19900), 437 (16600), 520 (800), 1H NMR (CDCl3, 400 MHz): 2.09(t, H, NH) 3.23 (m, 2H, CH2), 3.41 (dbr, 2H, CH2), 3.61 (t-d, 2H,CH2), 3.95 (d-d, 2H, CH2), 6.55 (m, 1H, Ar), 6.69 (m, 2H, Ar), 6.91(dbr, 1H, Ar), 7.01 (m, 1H, Ar), 7.23(m, 1H Ar), 7.38 (d-d, 1H, Ar),7.52 (d-d, 1H, Ar), 8.15 (s, 1H CHN).
  • 23
  • [ 1835-65-0 ]
  • [ 6018-89-9 ]
  • [ 147699-63-6 ]
  • nickel(II) 2,3,9,10,16,17,23,24-octaphenoxyphthalocyaninate [ No CAS ]
  • nickel(II) 2,3,9,10-tetraphenoxy-15,16,17,18,22,23,-24,25-octafluorophthalocyaninate [ No CAS ]
  • nickel(II) 2,3,9,10,16,17-hexaphenoxy-22,23,24,25-tetrafluorophthalocyaninate [ No CAS ]
  • nickel(II) 2,3,16,17-tetraphenoxy-8,9,10,11,22,23,-24,25-octafluorophthalocyaninate [ No CAS ]
YieldReaction ConditionsOperation in experiment
2%; 21%; 12%; 15% at 210℃; for 1h; Nickel complexes 3?6. A mixture of 1.00 g (3.2 mmol) of nitrile 1, 0.64 g (3.2 mmol) of nitrile 2, and 0.50 g (2.0 mmol) of nickel(II) acetate tetrahydrate was stirred during 1 h at 210 °C. After cooling the reaction mixture, it was dissolved in 50 mL of dichloromethane and filtered through a 5 cm layer of type II alumina. The solvent was distilled off, and the residue was purified by column chromatography on Kieselgel 60 silica gel (Merck). First, complexes 3 and 4 were isolated using dichloromethane as eluent, and then complexes 5 and 6 were isolated using a 95 : 5 (v/v) mixture of dichloromethane and ethanol as eluent.
  • 24
  • [ 1761-56-4 ]
  • [ 6018-89-9 ]
  • [ 603-35-0 ]
  • N-(2-oxidophenyl)salicylideneiminatotriphenylphosphinenickel(II) [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% In methanol; acetonitrile; for 2h;Reflux; We added a solution of nickel(II) acetate tetrahydrate (0.497g; 0.002mol) in MeOH (30mL) and solid PPh3 (0.524g; 0.002mol) to a solution of Schiff base H2L (0.426g; 0.002mol) in MeCN (30mL). The resulting solution was refluxed for 2h and then left to evaporate slowly at ambient temperature. Well shaped red-brown crystals of complex 5a suitable for single crystal X-ray structure analysis were collected after few days by filtration, washed with methanol and finally dried at ambient temperature. Yield: 78%, 1H NMR (600MHz, C6D6): δ=8.04 (s, 1H), 7.93 (br s, 6H), 7.31 (d, 1H, J=8.2Hz), 7.11 (d, 1H, J=7.9Hz), 7.09-7.02 (m, 9H), 6.99 (dd, 1H, J=8.5, 6.9Hz), 6.96 (dd, 1H, J=8.2, 7.1Hz), 6.88 (d, 1H, J=8.2Hz), 6.62 (d, 1H, J=8.5Hz), 6.57 (dd, 1H, J=7.9, 6.9Hz), 6.55 (1H, dd, J=8.2, 7.1Hz); 13C NMR (151MHz, CDCl3): δ=167.0, 163.6, 148.4, 139.7, 135.0 (m, 6×C), 133.2, 132.5, 130.5 (3×C), 129.9 (only seen in HMBC, 3×C), 128.8, 128.6 (6×C), 122.4, 121.0, 118.6, 115.7, 114.7 (2×C); Elemental Anal. Calc.: C, 69.96; H, 4.55; N, 2.63; Found: C, 69.72; H, 4.72; N, 2.85%. IR (ATR) cm-1: ν(C=N) 1606 s, ν(C-O) 1311 m, ν(Ni-P) 1098 s, ν(Ni-O) 527 s, ν(Ni-N) 454 s, UV-Vis (NUJOL) λmax cm-1: 23500, 21250.
  • 25
  • [ 626-58-4 ]
  • [ 1761-56-4 ]
  • [ 6018-89-9 ]
  • [Ni(2-((2-oxybenzylidene)amino)phenolate)(4-Me-piperidine)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% In methanol; acetonitrile; for 2h;Reflux; General procedure: We added a solution of nickel(II) acetate tetrahydrate (0.497g; 0.002mol) in MeOH (30mL) and solid PPh3 (0.524g; 0.002mol) to a solution of Schiff base H2L (0.426g; 0.002mol) in MeCN (30mL). The resulting solution was refluxed for 2h and then left to evaporate slowly at ambient temperature. Well shaped red-brown crystals of complex 5a suitable for single crystal X-ray structure analysis were collected after few days by filtration, washed with methanol and finally dried at ambient temperature.
  • 26
  • [ 2116-65-6 ]
  • [ 1761-56-4 ]
  • [ 6018-89-9 ]
  • [Ni(2-((2-oxybenzylidene)amino)phenolate)(4-Bn-pyridine)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% In methanol; acetonitrile; for 2h;Reflux; General procedure: We added a solution of nickel(II) acetate tetrahydrate (0.497g; 0.002mol) in MeOH (30mL) and solid PPh3 (0.524g; 0.002mol) to a solution of Schiff base H2L (0.426g; 0.002mol) in MeCN (30mL). The resulting solution was refluxed for 2h and then left to evaporate slowly at ambient temperature. Well shaped red-brown crystals of complex 5a suitable for single crystal X-ray structure analysis were collected after few days by filtration, washed with methanol and finally dried at ambient temperature.
  • 27
  • [ 104-90-5 ]
  • [ 1761-56-4 ]
  • [ 6018-89-9 ]
  • [Ni(2-((2-oxybenzylidene)amino)phenolate)(2-Me-5-Et-pyridine)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In methanol; acetonitrile; for 2h;Reflux; General procedure: We added a solution of nickel(II) acetate tetrahydrate (0.497g; 0.002mol) in MeOH (30mL) and solid PPh3 (0.524g; 0.002mol) to a solution of Schiff base H2L (0.426g; 0.002mol) in MeCN (30mL). The resulting solution was refluxed for 2h and then left to evaporate slowly at ambient temperature. Well shaped red-brown crystals of complex 5a suitable for single crystal X-ray structure analysis were collected after few days by filtration, washed with methanol and finally dried at ambient temperature.
  • 28
  • [ 1835-65-0 ]
  • [ 6018-89-9 ]
  • [ 147699-67-0 ]
  • nickel 2,3,9,10,16,17,23,24-octakis(phenylsulfanyl)phthalocyaninate [ No CAS ]
  • nickel 2,3,9,10,16,17-hexakis(phenylsulfanyl)-22,23,24,25-tetrafluorocyaninate [ No CAS ]
  • nickel 2,3,9,10-tetrakis(phenylsulfanyl)-15,16,17,18,22,23,24,25-octafluorophthalocyaninate [ No CAS ]
  • nickel 2,3,16,17-tetrakis(phenylsulfanyl)-8,9,10,11,22,23,24,25-octafluorophthalocyaninate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.5%; 12%; 18%; 14% With urea; at 200℃; for 1h; A mixture of 1.0 g (3 mmol) of nitrile 1, 0.6 g (3 mmol) of nitrile 2, 0.50 g (2.0 mmol) of nickel acetate tetrahydrate, and 1.0 g of urea was heated with stirring for 1 h at 200°C. The reaction mass was cooled, suspended in 50 ml of chloroform, and filtered through a layer of alumina of the II grade of activity 10 cm thick. From the filtrate the solvent was removed, the residue was dissolved in chloroform and subjected gel-permeation chromatography on a column filled with sorbent BIORAD® Bio-Beads SX-1 (eluent chloroform). The mixture was separated in four zones containing respectively complexes 3?6. After removal of the solvent individual complexes were obtained.
  • 29
  • [ 4877-80-9 ]
  • [ 6018-89-9 ]
  • 2C18H6O6(6-)*3Ni(2+) [ No CAS ]
  • 30
  • [ 64-17-5 ]
  • [ 6018-89-9 ]
  • [ 56-95-1 ]
  • [Ni(chlorhexidine)](CH3COO)2*C2H5OH [ No CAS ]
YieldReaction ConditionsOperation in experiment
for 2.0h;Heating; General procedure: The nickel(II) complexes, chlorhexidinenickel(II) chloride dihydrate (complex 1), chlorhexidinenickel(II) bromide dihydrate (complex 2) and chlorhexidinenickel(II) acetate ethanolate(complex 3), were prepared by the following general method. <strong>[56-95-1]Chlorhexidine diacetate</strong>monohydrate, 0.6435 g (1 mmol), was dissolved in 30 mL ethanol, under slight heating. Therequired solid metal salt, i.e., NiCl2·6H2O (0.2377 g, 1.0 mmol for complex 1), NiBr2·(0.2185g, 1.0 mmol for complex 2) and Ni(CH3COO)2·4H2O (0.2486 g, 1.0 mmol for complex 3),was added slowly under stirring, keeping the temperature below 40 C. The color of thesolutions became orange after a few minutes. The precipitate began to form after 2 h of stirringwith heating. The mixture was left overnight and then the orange precipitate was filteredoff, washed with ethanol and dried under air.
  • 31
  • [ 874779-72-3 ]
  • [ 6018-89-9 ]
  • [ 33513-42-7 ]
  • 2C9H6N3S(1-)*2C3H7NO*Ni(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% In water; for 504h; General procedure: General procedure: An aqueous solution (3 mL) of the metalsalts (0.025 mmol) [1: Ni(OAc)2.4H2O; 2 and 3: CuBr2] was carefullylayered above a DMF solution (3 mL) of the ligand(0.05 mmol) [1 and 2: 4-PPT; 3: 3-PPT]. After about three weeks,diffraction quality single crystals resulted at the interface betweenthe aqueous and DMF layer.1 (wine red). Yield: 32% (based on 4-PPT). IR (KBr, cm-1): 1613(w), 1557 (s), 1407 (w), 1348 (s), 1170 (w),807 (w), 647 (w). C24-H26N8NiO2S2 Calc.: C, 49.58; H, 4.51; N, 19.28. Found: C, 49.37;H, 4.42; N, 19.55%.
  • 32
  • [ 13329-40-3 ]
  • [ 6018-89-9 ]
  • [ 15761-39-4 ]
  • [ 13031-43-1 ]
  • 2-(4-acetylphenyl) 1-(tert-butyl) pyrrolidine-1,2-dicarboxylate [ No CAS ]
  • 33
  • [ 13329-40-3 ]
  • [ 6018-89-9 ]
  • [ 15761-39-4 ]
  • [ 13031-43-1 ]
  • 2-(4-acetylphenyl) 1-(tert-butyl) pyrrolidine-1,2-dicarboxylate [ No CAS ]
  • [ 98-86-2 ]
  • 34
  • [ 6018-89-9 ]
  • [ 15761-39-4 ]
  • [ 73852-88-7 ]
  • 1-(tert-butyl) 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidine-1,2-dicarboxylate [ No CAS ]
  • [ 480424-70-2 ]
  • 35
  • [ 6018-89-9 ]
  • [ 151433-25-9 ]
  • Ni((R,R)-N,N-bis(3,5-di-tert-butylsalicylidene)cyclohexane-1,2-diamine) [ No CAS ]
 

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