[ CAS No. 10198-89-7 ] {[proInfo.proName]}

Name: 10198-89-7|1,3-Di(pyridin-2-yl)propane-1,3-dione|98%
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SKU: A989738
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Quality Control of [ 10198-89-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 10198-89-7 ]

SDS Specification

Alternatived Products of [ 10198-89-7 ]

Product Details of [ 10198-89-7 ]

CAS No. :	10198-89-7	MDL No. :	MFCD01321157
Formula :	C₁₃H₁₀N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCGUVLMWGIPVDP-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	2728494
Synonyms :

Calculated chemistry of [ 10198-89-7 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.94
TPSA :	59.92 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.661 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.697 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00751 mg/ml ; 0.0000332 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 10198-89-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 10198-89-7 ]

* 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 [ 10198-89-7 ]

[ 10198-89-7 ] Synthesis Path-Downstream 1~82

1
[ 1122-62-9 ]
[ 2459-07-6 ]
[ 10198-89-7 ]

Reference： [1]Chemical Science,2019,vol. 10,p. 4628 - 4639
[2]Australian Journal of Chemistry,1998,vol. 51,p. 371 - 382

2
[ 77287-34-4 ]
[ 10198-89-7 ]
[ 10198-91-1 ]

Reference： [1]Australian Journal of Chemistry,1998,vol. 51,p. 371 - 382

4
[ 13689-92-4 ]
[ 10198-89-7 ]
1,3-bis-(2-pyridyl)-1,3-propanedionato nickel thiocyanate hydrate [ No CAS ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

5
[ 373-02-4 ]
[ 10198-89-7 ]
[ 114074-65-6 ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

6
[ 557-34-6 ]
[ 10198-89-7 ]
[ 114074-63-4 ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

7
[ 71-48-7 ]
[ 10198-89-7 ]
[ 114102-12-4 ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

8
[ 142-71-2 ]
[ 10198-89-7 ]
[ 114074-64-5 ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

9
[ 3017-60-5 ]
[ 10198-89-7 ]
1,3-bis-(2-pyridyl)-1,3-propanedionato cobalt thiocyanate hydrate [ No CAS ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

10
[ 10198-89-7 ]
zinc dibromide [ No CAS ]
[ 114074-69-0 ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

11
[ 10198-89-7 ]
[ 7789-45-9 ]
1,3-bis-(2-pyridyl)-1,3-propanedionato copper bromide hydrate [ No CAS ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

12
[ 10198-89-7 ]
[ 7646-79-9 ]
1,3-bis(2-pyridyl)-1,3-propanedionato cobalt chloride trihydrate [ No CAS ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

13
[ 10198-89-7 ]
copper dichloride [ No CAS ]
1,3-bis-(2-pyridyl)-1,3-propanedionato copper chloride hemihydrate [ No CAS ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

14
[ 10198-89-7 ]
nickel dichloride [ No CAS ]
1,3-bis-(2-pyridyl)-1,3-propanedionato nickel chloride trihydrate [ No CAS ]

Reference： [1]Polyhedron,1988,vol. 7,p. 43 - 48

15
holmium(III) chloride hexahydrate [ No CAS ]
[ 7732-18-5 ]
[ 10198-89-7 ]
[Ho₃(1,3-bis(pyridin-2-yl)propane-1,3-dionate)3(,mu.3-OH)2(H₂O)4Cl₂]Cl₂ [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2009,p. 744 - 751

16
[ 1122-62-9 ]
[ 2524-52-9 ]
[ 10198-89-7 ]

Yield	Reaction Conditions	Operation in experiment
76%	With sodium hydride; In tetrahydrofuran; at 60.0℃; for 16.0h;Inert atmosphere;	Under argon, to a suspension of sodium hydride (60% dispersion in mineral oil, 2.0 g,50 mmol) in dry THF (200 ml) 2-acetylpyridine (5.0 g, 41.3 mmol) and ethyl 2-pyridinecarboxylate (6.24 g, 41.3 mmol) were added. The reaction mixture was slowly heated to60 C in the course of 1 h and then kept at this temperature for 15 h. During this time, a fineyellow suspension was formed. The mixture was cooled to 0-5 C, filtered off, washed withTHF (50 ml) and dried to afford the sodium salt of 1a as a beige powder. Then this materialwas suspended in water (300 ml) and acetic acid (3.2 ml, 55.9 mmol) was slowly added withstirring. The thick suspension formed was filtered off, the remaining product was washedwith water (150 ml), and dried to afford 7.10 g (76%) of an off-white solid: mp 100 C (lit.1 mp 100-101 C).
	With sodium hydride; In tetrahydrofuran; for 12.0h;Reflux; Inert atmosphere;	1-(Pyridin-2-yl)ethanone (1.26 g, 10.4 mmol) and esters(20.8 mmol, 2.0 equiv) were slowly added to a stirred suspension ofsodium hydride (0.50 g, 20.8 mmol) in dry tetrahydrofuran (THF)(50 mL) at 0 C. After the mixture was refluxed for 12 h, it was quenchedwith 2 N HCl until pH value to 5-6 and extracted three times withethyl acetate (EtOAc). The organic phase was washed with brine, driedover Na2SO4, and concentrated under vacuum to yield the crude 1, 3-dione.

Reference： [1]Beilstein Journal of Organic Chemistry,2017,vol. 13,p. 895 - 902
[2]European Journal of Inorganic Chemistry,2009,p. 744 - 751
[3]New Journal of Chemistry,2017,vol. 41,p. 14457 - 14465
[4]Dyes and Pigments,2018,vol. 159,p. 100 - 106
[5]Journal of Materials Chemistry C,2018,vol. 6,p. 5778 - 5784

17
[Mn₃O(benzoate)6(water)(pyridine)2] [ No CAS ]
[ 75-09-2 ]
[ 10198-89-7 ]
[Mn10(μ4-O)3(μ3-O)4(μ2-(η1:eta.2:η1)-dppd)3(μ-O2CPh)11]*4CH2Cl2 [ No CAS ]

Reference： [1]Dalton Transactions,2010,vol. 39,p. 7236 - 7249

18
manganese(II) tetrafluoroborate hydrate [ No CAS ]
[ 10198-89-7 ]
[Mn6(μ4-(η1:η2:eta.2:eta.1)-dppd)4(μ2-(η1:η2:η1)-dppd)4][BF4]4 [ No CAS ]

Reference： [1]Dalton Transactions,2010,vol. 39,p. 7236 - 7249

19
manganese(II) tetrafluoroborate hydrate [ No CAS ]
[ 10198-89-7 ]
[Mn7(μ2-(η1:η2:η1)-dppd)6(μ7-(η3:η3:η3:η1)-tea)(μ3-OH)3][BF4]2 [ No CAS ]

Reference： [1]Dalton Transactions,2010,vol. 39,p. 7236 - 7249

20
[ 626-16-4 ]
[ 10198-89-7 ]
[ 1270044-96-6 ]

Reference： [1]Inorganic Chemistry,2011,vol. 50,p. 2771 - 2781

21
[ 626-16-4 ]
[ 10198-89-7 ]
[ 1270044-99-9 ]

Reference： [1]Inorganic Chemistry,2011,vol. 50,p. 2771 - 2781

22
[ 91-13-4 ]
[ 10198-89-7 ]
[ 1270044-97-7 ]

Reference： [1]Inorganic Chemistry,2011,vol. 50,p. 2771 - 2781

23
[ 10198-89-7 ]
[ 623-25-6 ]
[ 1270044-95-5 ]

Reference： [1]Inorganic Chemistry,2011,vol. 50,p. 2771 - 2781

24
[ 10198-89-7 ]
[ 623-25-6 ]
[ 1270044-98-8 ]

Reference： [1]Inorganic Chemistry,2011,vol. 50,p. 2771 - 2781

25
[ 532-32-1 ]
ferrous perchlorate [ No CAS ]
[ 75-05-8 ]
[ 10198-89-7 ]
(x)C₂H₃N*8C₇H₅O₂^(1-)*4C₁₃H₉N₂O₂^(1-)*4ClO₄^(1-)*12Fe⁽³⁺⁾*(x)H₂O*4O^(2-)*H₁₂O₁₂^(12-) [ No CAS ]

Reference： [1]Inorganic Chemistry,2011,vol. 50,p. 2067 - 2069

26
[ 1121-60-4 ]
[ 10198-89-7 ]
[ 1422184-82-4 ]

Reference： [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2012,vol. 67,p. 1151 - 1158

27
[ 100-52-7 ]
[ 10198-89-7 ]
[ 1422184-79-9 ]

Reference： [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2012,vol. 67,p. 1151 - 1158

28
[ 931-53-3 ]
[ 555-16-8 ]
[ 10198-89-7 ]
[ 1364696-03-6 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

29
[ 931-53-3 ]
[ 104-87-0 ]
[ 10198-89-7 ]
[ 1364696-25-2 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

30
[ 931-53-3 ]
[ 104-88-1 ]
[ 10198-89-7 ]
[ 1364696-11-6 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

31
[ 931-53-3 ]
[ 1122-91-4 ]
[ 10198-89-7 ]
[ 1364696-18-3 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

32
[ 931-53-3 ]
[ 123-11-5 ]
[ 10198-89-7 ]
[ 1364696-32-1 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

33
[ 931-53-3 ]
[ 6630-33-7 ]
[ 10198-89-7 ]
[ 1364696-56-9 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

34
[ 931-53-3 ]
[ 89-98-5 ]
[ 10198-89-7 ]
[ 1364696-40-1 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

35
[ 931-53-3 ]
[ 552-89-6 ]
[ 10198-89-7 ]
[ 1364696-48-9 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

36
[ 931-53-3 ]
[ 100-52-7 ]
[ 10198-89-7 ]
[ 1364695-96-4 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 1969 - 1974

37
ammonium tetrafluoroborate [ No CAS ]
[ 52462-29-0 ]
[ 10198-89-7 ]
[(η⁶-p-ⁱPrC₆H₄Me)Ru2(κ⁴-N-O-dppd)Cl₂]BF₄ [ No CAS ]

Reference： [1]Journal of Chemical Sciences,2012,vol. 124,p. 1365 - 1375

38
[ 37366-09-9 ]
ammonium hexafluorophosphate [ No CAS ]
[ 10198-89-7 ]
[(η⁶-C₆H₆)Ru(κ²-N-O-pppdH)Cl]PF₆ [ No CAS ]

Reference： [1]Journal of Chemical Sciences,2012,vol. 124,p. 1365 - 1375

39
[RuCl₂(hexamethylbenzene)]2 [ No CAS ]
ammonium hexafluorophosphate [ No CAS ]
[ 10198-89-7 ]
[(η⁶-C₆Me₆)Ru2(κ⁴-N-O-dppd)Cl₂]PF₆ [ No CAS ]

Reference： [1]Journal of Chemical Sciences,2012,vol. 124,p. 1365 - 1375

40
[ 589-87-7 ]
12,12-dimethyl-10,12-dihydro-10-azaindeno[2,1-b]fluorene [ No CAS ]
[ 10198-89-7 ]
[ 1361126-22-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide;	10-(4-Bromophenyl)-12,12-dimethyl-10,12dihydro-10-azaindeno[2,1-b]-fluorene 23 g (81 mmol) of 12,12-dimethyl-10,12-dihydro-10-azaindeno[2,1-b]fluorene, 115 g (406 mmol) of 1-bromo-4-iodobenzene, 22.4 g (162 mmol) of potassium carbonate, 1.84 g (8.1 mmol) of 1,3-di(2-pyridyl)-1,3-propanedione, 1.55 g (8.1 mmol) of copper iodide and 1000 ml of DMF are heated under reflux for 30 h. The solution is subsequently evaporated to dryness in a rotary evaporator. The residue is dissolved in THF and filtered through a short silica-gel bed. The solvent is then removed by means of vacuum. The solid is subsequently recrystallised from heptane/THF and subsequently extracted with hot heptane/toluene over aluminium oxide. The solid which precipitates out on cooling is filtered and dried. Yield: 26.3 g (60 mmol), 74%

Reference： [1]Patent: US2015/340627,2015,A1

41
[ 10198-89-7 ]
[ 140-88-5 ]
[ 898776-54-0 ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium carbonate; In ethanol; at 85.0℃; for 2.0h;	To the 20 mL reaction tube was added 113 mg (0.5 mmol) of 1,3-bis(2-pyridyl) 1,3-propanedione, 7 mg (0.025 mmol) of K2CO3, 109 muL (1 mmol) of ethyl acrylate and 2 mL The reaction was stirred at 85 C for 2 hours, cooled to room temperature (18-25 C), transferred to a small flask of 25 mL,The residue was eluted with neutral alumina and the developing solvent used was petroleum ether: ethyl acetate = 10: 1 to 3: 1 to give compound III-3 166 mg in 75% yield

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 2390 - 2394
[2]Patent: CN105061125,2017,B .Location in patent: Paragraph 0051-0053

42
[ 75-05-8 ]
[ 10198-89-7 ]
cadmium(II) iodide [ No CAS ]
[CdI(picolinate)] * 0.25CH₃CN [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol;	Ligand L (0.25 g, 1.17 mmol) and CdI2 (0.43 g, 1.17 mmol) were dissolved separately in acetonitrile (5 mL). The solutions were mixed, ethanol(10 mL) was added, and the solutions were kept for several hours at room temperature. As the solvents evaporated, the solution turned dark brown and a solid phase was isolated as fine needle-like crystals with inclusions of elemental iodine. The solid phase was filteredoff, repeatedly dissolved in an acetonitrile-ethanol(1 : 1) mixture, filtered to separate iodine impurities, and kept in air at room temperature until the most part of solvents was removed. The formed crystals were filtered off, washed with a minor amount of acetonitrile, and dried in air. The crystals were not suitable for X-ray diffraction analysis.

Reference： [1]Russian Journal of Coordination Chemistry,2016,vol. 42,p. 614 - 619
Koord. Khim.,2016,vol. 42,p. 573 - 578,6

43
[ 10198-89-7 ]
cis-[PdCl₂(2-(3,5-pyridyl-1H-pyrazol-1-yl)ethanol)] [ No CAS ]

Reference： [1]Polyhedron,2016,vol. 119,p. 555 - 562

44
[ 10198-89-7 ]
cis-[PtCl₂(2-(3,5-pyridyl-1H-pyrazol-1-yl)ethanol)] [ No CAS ]

Reference： [1]Polyhedron,2016,vol. 119,p. 555 - 562

45
[ 10198-89-7 ]
C₃₄H₃₄N₈O₆Pd₂⁽²⁺⁾*2C₂H₃O₂^(1-) [ No CAS ]

Reference： [1]Polyhedron,2016,vol. 119,p. 555 - 562

46
[ 10198-89-7 ]
C₃₄H₃₄N₈O₆Pt₂⁽²⁺⁾*2C₂H₃O₂^(1-) [ No CAS ]

Reference： [1]Polyhedron,2016,vol. 119,p. 555 - 562

47
[ 10198-89-7 ]
[Cu(2-(3,5-pyridyl-1H-pyrazol-1-yl)ethanol)₂]Br [ No CAS ]

Reference： [1]Polyhedron,2016,vol. 119,p. 555 - 562

48
[ 10198-89-7 ]
[Ag(2-(3,5-pyridyl-1H-pyrazol-1-yl)ethanol)₂](CF₃SO₃) [ No CAS ]

Reference： [1]Polyhedron,2016,vol. 119,p. 555 - 562

49
[ 109-84-2 ]
[ 10198-89-7 ]
2-(3,5-pyridyl-1H-pyrazol-1-yl)ethanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	In ethanol; at 20.0℃; for 6.0h;Inert atmosphere; Schlenk technique;	Bis(2-pyridin-2-yl)propane-1,3-dione (1.10 mmol, 0.25 g) was dissolved in ethanol (25 mL). To this solution, 2-hydroxyethylhydrazine(1.30 mmol, 0.10 g) was added, and the mixture was stirred for 6 h at room temperature. After removing the solvent under vacuum, the product was extracted from the oily residue with H2O/CHCl3 (1/1). The collected organic layers have been dried with anhydrous Na2SO4 and have been removed under vacuum. Purification was done by silica column chromatography usingethyl acetate. The ligand was obtained as a white solid. L: (Yield: 83%), mp. 30-35 C. Anal. Calc. for: C15H14N4O (266.30amu): C, 67.65; H, 5.30; N, 21.04. Found: C, 67.56; H, 5.37; N,21.34%. IR (NaCl, cm-1): 3282 nu(O-H), 3050 nu(C-H)ar, 2928-2859 nu(C-H)al, 1591-1569 (nu(C=C), nu(C=N))ar, 1484 (delta(CC), delta(CN))ar,1098-1086 delta(C-H)ar,ip, 764, 678 delta(C-H)ar,oop. 1H NMR (CDCl3 solution,250 MHz, 298 K): 8.46/8.41 [1H/1H, d, 3J = 5.8 Hz, 3J = 4.3 Hz,Hortho/Hortho'], 8.16/7.99 [1H/1H, t, 3J = 7.8 Hz, 3J = 6.9 Hz, Hpara/Hpara'], 7.92/7.88 [1H/1H, d, 3J = 7.5 Hz, 3J = 8.1 Hz, H4/H40], 7.05[1H, s, Hpz], 7.52/7.43 [1H/1H, m, Hmeta/Hmeta'], 5.86 [1H, br,NCH2-CH2OH], 4.60 [2H, t, 3J = 5.2 Hz, NCH2-CH2OH], 4.04 [2H, t, 3J = 5.4 Hz, NCH2-CH2OH] ppm. 13C{1H] NMR: (CDCl3 solution,63 MHz, 298 K) delta: 148.9/147.9 (Cortho/Cortho'), 140.5/139.6 (Cpara/Cpara'), 126.4/125.8 (Cmeta/Cmeta'), 124.7/122.6 (C4/C40), 104.9 (Cpz),62.2 (NCH2-CH2OH), 52.7 (NCH2-CH2OH) ppm. ESI(+)(m/z) (%)= 267 (100%) [L+H]+.

Reference： [1]Polyhedron,2016,vol. 119,p. 555 - 562

50
[ 614-45-9 ]
[ 10198-89-7 ]
2-methyl-1,3-di(pyridin-2-yl)propane-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With copper(l) chloride; In acetic acid; at 120.0℃; for 0.5h;	General procedure: To a solution of acetic acid (10 mL) containing 1,3-diphenylpropane-1,3-dione (1a) (0.224 g, 1.0 mmol) and CuCl (0.010 g, 0.1 mmol) was added tert-butyl peroxybenzoate (0.56 mL, 3.0 mmol), then the mixture was heated at 120 C for 0.5 h, after completion of reaction (monitored by TLC), the solvent was removed under vacuum and the residue was neutralized by aqueous NaHCO3 solution and extracted with DCM (10 mL * 3). The combined organic fractions were dried over anhydrous MgSO4, and concentrated under vacuum to obtain the crude product, which was purified by column chromatography (silica gel, petroleum ether/EtOAc (95:5)) to give pure 2-methyl-1,3-diphenylpropane-1,3-dione (2a).

Reference： [1]Tetrahedron,2017,vol. 73,p. 2740 - 2746

51
[ 10198-89-7 ]
1,3,5-tri(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid [ No CAS ]