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Chemistry
Heterocyclic Building Blocks
Pyridines
dihydroxypyridine
N2,N6-Dihydroxypyridine-2,6-bis(carboximidamide)
Chemistry
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dihydroxypyridine

[ CAS No. 50545-09-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 50545-09-0
Chemical Structure| 50545-09-0
Chemical Structure| 50545-09-0
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Quality Control of [ 50545-09-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 50545-09-0 ]

Product Details of [ 50545-09-0 ]

CAS No. :50545-09-0 MDL No. :MFCD01239956
Formula : C7H9N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 195.18 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 50545-09-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 6.0
Molar Refractivity : 48.41
TPSA : 125.11 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) : -8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.57
Log Po/w (XLOGP3) : -0.73
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : -0.35
Log Po/w (SILICOS-IT) : -1.11
Consensus Log Po/w : -0.39

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.64
Solubility : 44.4 mg/ml ; 0.227 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 7.4 mg/ml ; 0.0379 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 13.2 mg/ml ; 0.0678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 50545-09-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50545-09-0 ]

* 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 [ 50545-09-0 ]

[ 50545-09-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 50545-09-0 ]
  • [ 75-36-5 ]
  • [ 68790-45-4 ]
Reference： [1]Suarez; Di Parsia; Marquez [Journal of Heterocyclic Chemistry, 1978, vol. 15, # 7, p. 1093 - 1096]
YieldReaction ConditionsOperation in experiment
2,6-Dicyanopyridin (I), NH2OH*HCl, NaOH;
  • 3
  • [ 2893-33-6 ]
  • [ 50545-09-0 ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide; hydroxylamine hydrochloride; In ethanol; water; at 40 - 50℃; for 1.5h; Pyridine-2,6-di(carboxamide oxime) To a solution of hydroxylamine hydrochloride (18.07 g; 26 mmol) and NaOH (10.40 g; 26 mmol) in H2O (90 ml) is added dropwise with vigorous stirring a solution of <strong>[2893-33-6]pyridine-2,6-dicarbonitrile</strong> (12.9 g; 10 mmol) in ethanol (60 ml). An exothermic reaction occurs, and stirring is then continued for 1.5 h at 40-50 C. After cooling, the precipitate is filtered off and washed with H2O. Obtained after drying is 16.5 g (85% of the theoretical) of product. M.p. 237-239 C. 1H NMR. (DMSO-d6: delta 6.20 (4H, s, NH2); 7.76 (3H, s, C5H3N); 9.76 (2H, s, OH), -CHN (%) found: C, 43.6; H, 4.5; N, 35.9-calc.: C, 43.1; H, 4.6; N, 35.9.
Reference： [1]Patent: US7078418,2006,B1 .Location in patent: Page/Page column 5-6
  • 4
  • [ 50545-09-0 ]
  • [ 65823-19-0 ]
YieldReaction ConditionsOperation in experiment
79% With hydrogenchloride; sodium nitrite In water at 0 - 20℃; for 13.5h; 1 Pyridine-2,6-dihydroxamic[acid]dichloride Pyridine-2,6-dihydroxamic[acid]dichloride To a cooled solution of pyridine-2,6-di(carboxamide oxime) (1.95 g; 10 mmol) in dilute HCl (20 ml conc. HCl+8 ml H2O) is cautiously added dropwise with stirring a solution of NaNO2 (1.78 g; 25 mmol) in H2O (5 ml). After 1.5 h at 0-10° C., the solution is stirred for 12 h longer at room temperature. The precipitate is then filtered off and washed with H2O. Obtained after drying is 2.0 g (79% of the theoretical) of product. M.p. 168-170° C. (dec.), -1H NMR (DMSO-D6): δ 8.00 (3H, s, C5H3N); 12.7 (2H, s, OH). -CHN (%) found C, 33.7; H, 2.2; N, 16.6-calc.: C, 33.3; H, 2.2; N, 16.7.
Reference： [1]Current Patent Assignee: KALVINS - US7078418, 2006, B1 Location in patent: Page/Page column 6
  • 5
  • nickel(II) sulfate hexahydrate [ No CAS ]
  • [ 50545-09-0 ]
  • bis(pyridine-2,6-diamidoxime)nickel(II) sulfate pentahydrate [ No CAS ]
YieldReaction ConditionsOperation in experiment
83.5% In water 80-90°C, 1 h, room temp. overnight; filtration, washing (EtOH; Et2O); elem. anal.;
Reference： [1]Bovenzi, Brad A.; Pearse Jr., George A. [Journal of the Chemical Society, Dalton Transactions, 1997, # 16, p. 2793 - 2797]
  • 6
  • copper(ll) sulfate pentahydrate [ No CAS ]
  • [ 50545-09-0 ]
  • (pyridine-2,6-diamidoxime)copper(II) sulfate dihydrate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77.3% In water addn..of the ligand to a heated soln. of the Cu salt in H2O; filtration at the boiling point; elem. anal.;
Reference： [1]Bovenzi, Brad A.; Pearse Jr., George A. [Journal of the Chemical Society, Dalton Transactions, 1997, # 16, p. 2793 - 2797]
  • 7
  • copper(II) perchlorate hexahydrate [ No CAS ]
  • [ 50545-09-0 ]
  • [Cu4(pyridine-2,6-diamidoxime(2-))2(pyridine-2,6-diamidoxime(1-))2](ClO4)2*2.5H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With sodium methoxide In methanol soln. ligand ans MeONa in MeOH was mixed with soln. Cu(ClO4)2*6H2O in MeOH, stirred under heating at 50°C for 1 h; slow evapn. at room temp. for 1-2 days; elem. anal.;
Reference： [1]Escuer, Albert; Vlahopoulou, Gina; Perlepes, Spyros P.; Font-Bardia, Merce; Calvet, Teresa [Dalton Transactions, 2011, vol. 40, # 1, p. 225 - 233]
  • 8
  • [ 67-56-1 ]
  • copper(II) perchlorate hexahydrate [ No CAS ]
  • [ 50545-09-0 ]
  • [Cu2(pyridine-2,6-diamidoxime(1-))2(ClO4)2(MeOH)2]*4MeOH [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With triethylamine In methanol soln. ligand and Et3N in MeOH was mixed with soln. Cu(ClO4)2*6H2O in MeOH, stirred under heating at 50°C for 1 h; soln. was left for crystn. at room temp. for 4 days; elem. anal.;
Reference： [1]Escuer, Albert; Vlahopoulou, Gina; Perlepes, Spyros P.; Font-Bardia, Merce; Calvet, Teresa [Dalton Transactions, 2011, vol. 40, # 1, p. 225 - 233]
  • 9
  • copper(II) perchlorate hexahydrate [ No CAS ]
  • [ 50545-09-0 ]
  • [ 75-05-8 ]
  • [Cu2(pyridine-2,6-diamidoxime(1-))2]n(ClO4)2n*2nMeCN [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% In methanol; acetonitrile soln. ligand in MeOH was mixed with soln. Cu(ClO4)2*6H2O in MeCN, stirred under heating at 50°C for 30 min; soln. was layered with Et2O and left for 3 days; elem. anal.;
Reference： [1]Escuer, Albert; Vlahopoulou, Gina; Perlepes, Spyros P.; Font-Bardia, Merce; Calvet, Teresa [Dalton Transactions, 2011, vol. 40, # 1, p. 225 - 233]
  • 10
  • zinc nitrate tetrahydrate [ No CAS ]
  • [ 50545-09-0 ]
  • [Zn(pyridine-2,6-diamidoxime)2](NO3)2*4H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% In methanol at 20℃; for 0.166667h; 2.2 2.2.2 [Zn(dampdoH2)2](NO3)2·4H2O (4·4H2O) To a colorless solution of Zn(NO3)2·4H2O (0.13 g, 0.50 mmol) in MeOH (10 mL) was slowly added a solution of dampdoH2 (0.20 g, 1.00 mmol) in the same solvent (10 mL). The resulting pale yellow solution was kept under stirring at room temperature for about 10 min, filtered, and the filtrate was layered with Et2O (40 mL). Slow mixing gave after 5 days well-formed, X-ray quality colorless prismatic crystals of 4·4H2O. The crystals were collected by filtration, washed with cold MeOH (2 × 3 mL) and Et2O (2 × 5 mL), and dried in air. Typical yields were in the 60-65% range. The air-dried solid was analyzed as solvent-free No.17 4. Anal. Calc. for C14H18ZnN12O10: C, 29.0; H, 3.1; N, 29.0. Found: C, 28.8; H, 3.0; N, 29.1%. IR data (KBr pellet, cm-1): ν = 3442mb, 3342sb, 2920m, 2856m, 1660vs, 1604m, 1586m, 1492w, 1402m, 1384vs, 1328s, 1094m, 1032m, 1010m, 912w, 816m, 742m, 708m, 666m, 534m. 1H NMR (400 MHz, DMSO-d6): δ 12.58 (s, 2H, NO-H), 7.90 (d, J = 7.32, 2H, py-3(5)H), 8.10 (t, J = 7.28, 1H, py-4H), 5.45 (s, 4H, -NH2), 2.35 (s, 6H, -CH3). 13C NMR (400 MHz, DMSO-d6): δ 158.25 (-C=NOH), 156.25 (py-1(6)C), 137.42 (py-4C), 119.30 (py-3(5)C), 10.23 (-CH3).
Reference： [1]Konidaris, Konstantis F.; Giouli, Maria; Raptopoulou, Catherine P.; Psycharis, Vassilis; Verginadis, Ioannis I.; Vasiliadis, Anastasios; Afendra, Amalia S.; Karkabounas, Spyridon; Manessi-Zoupa, Evy; Stamatatos, Theocharis C. [Inorganica Chimica Acta, 2013, vol. 396, p. 49 - 59]
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