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[ CAS No. 109205-68-7 ] {[proInfo.proName]}

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Chemical Structure| 109205-68-7
Chemical Structure| 109205-68-7
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Quality Control of [ 109205-68-7 ]

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Product Details of [ 109205-68-7 ]

CAS No. :109205-68-7 MDL No. :MFCD09839753
Formula : C6H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JLPOBAADYFDVAV-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :12018576
Synonyms :

Calculated chemistry of [ 109205-68-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.19
TPSA : 53.09 ?2

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) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : -1.13
Log Po/w (WLOGP) : -0.28
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.33
Solubility : 58.4 mg/ml ; 0.466 mol/l
Class : Very soluble
Log S (Ali) : 0.51
Solubility : 402.0 mg/ml ; 3.21 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.72
Solubility : 2.39 mg/ml ; 0.0191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 109205-68-7 ]

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

Application In Synthesis of [ 109205-68-7 ]

* 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 [ 109205-68-7 ]

[ 109205-68-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 66171-50-4 ]
  • [ 109205-68-7 ]
YieldReaction ConditionsOperation in experiment
With LiAlH4; In tetrahydrofuran; ethanol; water; ethyl acetate; To a suspension of LiAlH4 (0.32 gm, 8.4 mmol) in 80 ml THF was added, slowly and dropwise, a solution of methyl 6-hydroxynicotinate (1.15 gm, 7.5 mmol) in 400 ml THF. The mixture was stirred at room temperature for 1.5 hours and then refluxed for 10 minutes. The mixture was then cooled and the reaction quenched with 3.0 ml of ethyl acetate and 1.5 ml of water. The solvents were removed and the residue was taken up in 40 ml of refluxing ethanol. The solution was filtered through celite and ethanol was evaporated in vacuo. The product was purified by silica gel chromatography using ethyl acetate/methanol (2:1) as the eluent. The product 5-hydroxymethyl-2-pyridone was crystallized from ethanol/ethyl acetate and the yield of the reaction was 0.65 gm (80%). HRMS: m/e, M+ found 125.0468, 100%. Calc. for C6H7NO2: 125.0477, -6 ppm. 1H NMR (d6-DMSO): 11.47 (broad, 1H, NH), 7.39 (dd, J3-4=9.5 Hz, J4-6=2.5 Hz, 1H, C(4) H), 7.23 (d, J4-6=2.5 Hz, 1H, C(6)H), 6.27 (d, J3-4=9.5 Hz, 1H, C(3)H), 5.10 (t, J=5.5 Hz, 1H, CH2OH), 4.17 (d, J=5.5 Hz, 2H, CH2OH). IR (cm-1): 3271 (m, broad), upsilon(O-H); 3124 (m, broad), upsilon(N-H); 3011(m), upsilon(C-H); 1661(vs), upsilon(C=O).
  • 2
  • [ 109205-68-7 ]
  • 5-bromomethyl-2-pyridone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogen bromide; To <strong>[109205-68-7]5-hydroxymethyl-2-pyridone</strong> (114.9 mg, 0.9 mmol) was added 3.0 ml of 48% hydrobromic acid. The mixture was heated at 100 C. for 20 minutes. The excess hydrobromic acid was then evaporated in vacuo to give the corresponding 5-bromomethyl-2-pyridone. This compound was used without purification. HRMS: m/e, M+ found; 186.9626, 7.4% Calc. for C6H6BrNO: 186.9633, -3.9 ppm. The 5-bromomethyl-2-pyridone was taken up in diethyl amine and the solution refluxed for 1 hour.
  • 3
  • [ 109205-68-7 ]
  • [ 70258-18-3 ]
YieldReaction ConditionsOperation in experiment
With phosphorus pentachloride; sodium carbonate; trichlorophosphate; In ethyl acetate; STR18 2.0 g (0.016 mol) of 5-hydroxymethyl-2-pyridinone are added to a mixture of 6.7 g (0.032 mol) of phosphorus pentachloride and 2.5 g (0.016 mol) of phosphorus oxychloride, the mixture is stirred at reflux temperature for 7 hours, cooled and taken up in ethyl acetate, ice water is then added, the mixture is rendered neutral using sodium carbonate, the organic phase is separated off and dried over magnesium sulphate, and the solvent is removed under reduced pressure. The residue may be purified by distillation. 2.5 g (96% of theory) of 2-chloro-5-chloromethylpyridine of boiling point 70 C.-80 C. at 1 mbar are obtained.
  • 4
  • [ 106984-91-2 ]
  • [ 109205-68-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;aluminum nickel; In ethanol; ethyl acetate; STR17 2 g of Raney nickel are added to 10.0 g (0.081 mol) of 2-pyridinone-5-aldehyde in 200 ml of ethanol, and the mixture is subsequently hydrogenated for 4 hours at 80 C. and 30 bar hydrogen pressure. For working up, the catalyst is filtered off, the filtrate is concentrated, and the solid which remains is purified by stirring with ethyl acetate, filtering off with suction and dried. 7 g (78% of theory) of 5-hydroxymethyl-2-pyridinone of melting point 130 C. are obtained.
  • 5
  • [ 66171-50-4 ]
  • [ 109205-68-7 ]
YieldReaction ConditionsOperation in experiment
To a suspension of methyl 6-oxo-1 ,6-dihydro-3-pyridinecarboxylate (400 mg; Fluorochem) in THF (7 mL) was added dropwise 2M lithium borohydride in THF (6.53 mL) and the reaction mixture was heated at 55 0C under an atmosphere of argon for 5 hr. The reaction mixture was allowed to cool to RT and MeOH (4 mL) and water (1 mL) were added carefully. The mixture was stirred at room temperature for 20 min and then concentrated under reduced pressure. The crude product was purified by column chromatography, Biotage SP4, 25+M column, 0 - 30% MeOH / DCM. The fractions containing product were combined and concentrated under reduced pressure to give the title compound (68 mg) as a white solid, m/z [M+H]+: 125.9. Retention time 0.24 min (LC/MS method 3).
  • 6
  • [ 109205-68-7 ]
  • C13H12BrNO5S [ No CAS ]
  • C17H13BrN2O5S [ No CAS ]
  • 7
  • [ 109205-68-7 ]
  • C13H12BrNO5S [ No CAS ]
  • C19H17BrN2O6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 30℃; To a solution of E2 (50 rng, 0.14 mrnol), 5(Iiydroxymethyi)pyridim2(1H}-one(20 mg, 0.16 mmol), and PPh3 (42 mg, 0.16 mmol) in TI-IF (2 mL) is added DIAD (54 mg,0.27 mmol) at room temperature. After stirring at 30 C overnight, the mixture isconcentrated. triturated with F:tOH (3 rnL), and collected by filtration to give 260 as a whitesolid (23 rng, 36% yield). (MS: [M±HI 481.1)
  • 8
  • [ 109205-68-7 ]
  • 2-chloro-6-(dimethylamino)-4-ethylpyridine-3,5-dicarbonitrile [ No CAS ]
  • 2-(dimethylamino)-4-ethyl-6-(((6-oxo-1,6-dihydropyridin-3-yl)methyl)thio)pyridine-3,5-dicarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% 48% Hydrobromic acid (3 mL, 26.5 ymethyl)pyridin-2(1H)- one (400 mg, 3.20 mmol) at 0 C and then heated at 110 C for 16 hours. The mixture was concentrated to afford a crude black liquid (400 mg). To a solution of 2-chloro-6- (dimethylamino)-4-ethylpyridine-3,5-dicarbonitrile (synthesis described in example 3, step 3, 200 mg, 0.823 mmol) in N,N-dimethylformamide (10 mL) was added potassium thioacetate (188 mg, 1.646 mmol) and the reaction mixture was stirred at room temperature for 2 hours. After 2 hours the reaction mixture was cooled to 0 C, then potassium carbonate (228 mg, 1.646 mmol) and the crude black liquid (400 mg) were added and the mixture was stirred at room temperature for 1 hour. The reaction mass was diluted with ethyl acetate (100 mL) and washed with aqueous HCl solution (1 N, 2 x 100 mL). The organic layer was dried over anhydrous Na2SO4, filtered and the filtrate evaporated under vacuum to give crude compound. The crude compound was purified by silica gel column chromatography (100-200 mesh, eluted with 3-4% methanol in DCM) to afford 2-(dimethylamino)-4-ethyl-6- (((6-oxo-1,6-dihydropyridin-3-yl)methyl)thio)pyridine-3,5-dicarbonitrile (115 mg, 41%) as a brown solid. LCMS m/z = 340.1 [M+H]+.1H NMR (400 MHz, DMSO-d6) delta ppm 11.5 (s, 1H), 7.4 (dd, J = 2.4 Hz, J = 2.8 Hz, 1H), 7.4 (s, 1H), 6.2 (d, J = 9.2 Hz, 1H), 4.2 (s, 2H), 3.2- 3.4 (2s, 6H), 2.7 (q, J = 7.6 Hz, 2H), 1.2 (t, J = 7.6 Hz, 3H).
  • 9
  • [ 109205-68-7 ]
  • [ 1263413-99-5 ]
YieldReaction ConditionsOperation in experiment
93% With hydrogen bromide; In water; at 110℃; for 3h; 5-(Hydroxymethyl)-1,2-dihydropyridin-2-one (1.0 g, 7.991 mmol, 1.0 eq) in aqueous HBr (48%), was stirred at 110 C. for 3 h. After completion of the reaction (monitored by TLC, TLC system 5% MeOH in DCM, Rf-0.1), the solvent was removed under reduced pressure to get the crude product. The crude product was azeotroped with toluene to get 5-(bromomethyl)pyridin-2(1H)-one hydrobromide (2.0 g, 93%).
  • 10
  • [ 109205-68-7 ]
  • 5-((5-iodo-1H-indazol-1-yl)methyl)pyridin-2(1H)-one [ No CAS ]
  • 11
  • [ 109205-68-7 ]
  • 5-((5-iodo-1H-indazol-1-yl)methyl)-1-methylpyridin-2(1H)-one [ No CAS ]
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