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[ CAS No. 155601-65-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 155601-65-3
Chemical Structure| 155601-65-3
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Quality Control of [ 155601-65-3 ]

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Product Details of [ 155601-65-3 ]

CAS No. :155601-65-3 MDL No. :MFCD08277633
Formula : C6H3F2NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZYCCUPSLEFLBNR-UHFFFAOYSA-N
M.W : 143.09 Pubchem ID :10701929
Synonyms :

Calculated chemistry of [ 155601-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.54
TPSA : 29.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.03 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 5.63 mg/ml ; 0.0394 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.445 mg/ml ; 0.00311 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 155601-65-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 155601-65-3 ]

* 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 [ 155601-65-3 ]

[ 155601-65-3 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 109-01-3 ]
  • [ 155601-65-3 ]
  • [ 155601-66-4 ]
YieldReaction ConditionsOperation in experiment
6.25 g (82%) With sodium hydroxide; In 1-methyl-pyrrolidin-2-one; Part (b) 2,6-Difluoropyridine-3-carboxaldehyde (4.89 g, 0.034 mole) was dissolved in 20 mL of N-methylpyrrolidone and chilled in an ice/water bath. N-methylpiperazine (3.5 g, 0.035 mole) was added dropwise and the reaction mixture was stirred for 15 minutes and then distributed between 5% NaOH and Et2 O. The organic phase was dried and concentrated to give 6.25 g (82%) of product. An analytical sample was obtained by recrystallization from pentane, mp 77-78 C. Analysis: Calculated for C11 H14 FN3 O: 59.18% C; 6.32% H; 18.82% N; Found: 58.97% C; 6.31% H; 18.95% N.
  • 2
  • [ 1513-65-1 ]
  • [ 67242-59-5 ]
  • [ 155601-65-3 ]
  • 3
  • [ 155601-65-3 ]
  • [ 171178-50-0 ]
  • 4
  • [ 1513-65-1 ]
  • [ 68-12-2 ]
  • [ 155601-65-3 ]
  • 5
  • [ 685517-67-3 ]
  • [ 155601-65-3 ]
  • 6
  • [ 155601-65-3 ]
  • 1-methyl-6-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-b]pyridine [ No CAS ]
  • 7
  • [ 155601-65-3 ]
  • 6-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-b]pyridine [ No CAS ]
  • 8
  • [ 155601-65-3 ]
  • [ 193481-65-1 ]
  • 9
  • [ 99-76-3 ]
  • [ 155601-65-3 ]
  • [ 926302-81-0 ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 2h; A mixture of <strong>[155601-65-3]2,6-difluoro-pyridine-3-carbaldehyde</strong> (1.10 g, 7.69 mmol), 4-hydroxy- benzoic acid methyl ester (1.17 g, 7.69 mmol) and K2CO3 (0.552 g, 4.00 mmol) in DMF (10 mL) was stirred at 100 0C for 2 h. The mixture was cooled to room temperature and DMF was removed. Aqueous work-up and purification by flash chromatography on silica gel (EtOAc/hexanes, 1 :4 in v/v) followed by recrystallization from EtOAc/hexanes afforded 4-(6- fluoro-5-formyl-pyridin-2-yloxy)-benzoic acid methyl ester as a white solid (1.48 g, 70%). H NMR (CDCl3) 6 3.94 (s, 2H), 6.94 (d, IH, J= 8.4 Hz), 122-126 (m, 2H), 8.12-8.16 (m, 2H), 8.29-8.35 (m, IH), 10.19 (s, IH).
  • 10
  • [ 122-51-0 ]
  • [ 155601-65-3 ]
  • [ 1105510-16-4 ]
YieldReaction ConditionsOperation in experiment
toluene-4-sulfonic acid; In ethanol;Heating / reflux; A solution of <strong>[155601-65-3]2,6-difluoronicotinaldehyde</strong> (5 g, 34.94 mmol), triethyl orthoformate (8.72 ml, 52.41 mmol) and p-toluenesulfonic acid (0.562 mL, 3.49 mmol) in ethanol (50 mL) was heated at reflux overnight. Solvent was removed and the residue was diluted with EtOAc and washed with aqueous K2CO3 and brine. Drying (MgSO4) and removal of solvent gave an oil. The oil was distilled under high vacuum conditions bulb-to-bulb to give 2.85 g of product as a clear, colorless oil.1H NMR: 1.25 (t, 3H), 3.5-3.7 (m 2H), 5.6 (s, IH), 6.85 (d, 2H), 8.1 (dd, IH).
  • 11
  • [ 2591-86-8 ]
  • [ 1513-65-1 ]
  • [ 155601-65-3 ]
YieldReaction ConditionsOperation in experiment
60% Under N2, to a solution of 2,6-difluoropyridine (4.95 g, 43.0 mmol) in anhydrous THF (100 mL) cooled at- -78C was added LDA (2.0 M in heptane/THF/ethylbenzene, 23.0 mL, 46.0 mmol). After the mixture was stirred at -780C for 30 min 1-formylpiperidine (4.98 g, 44.0 mmol) was added. The mixture was stirred at -78C for 20 min, and at -78C aqueous HCl (3 N, 60 mL) and Et2O (50 mL) were added. The ether layer was collected and the aqueous layer was extracted with Et2O (3 X 100 mL). The combined extracts were dried over anhydrous Na2SO4. After filtration the solvent was removed, and the residue was purified by flash chromatography on silica gel (CH2Cl2/hexanes, 1:1 v/v) to afford 2,6-difluoro-pyridme-3- carbaldehyde as a pale yellow liquid (1.41 g, 60%).
  • 12
  • [ 2835-98-5 ]
  • [ 135636-66-7 ]
  • [ 155601-65-3 ]
  • [ 1360427-70-8 ]
YieldReaction ConditionsOperation in experiment
68% A mixture of <strong>[155601-65-3]2,6-difluoronicotinaldehyde</strong> (2 g, 13.9 mmol), 2-amino-5-methylphenol (1.7 g, 13.8 mmol) and 2,3-butanedione monoxime (1.065 g, 10.5 mnol) in acetic acid (120 mL) was heated at 120 C for 1.5 hours. After cooling down to room temperature, zinc powder (2 g) was added and the mixture heated one hour at 120 C and left overnight at room temperature. The suspension is then filtered and filtrate is reduced to about 20 mL. Water was added (about 100 mL) and aqueous KOH was added up to pH ~ 8. The mixture was extracted with dichloromethane and the crude obtained purified by column chromatography using CH2Cl2/Et2O as eluent. The ligand was obtained as a beige solid (2.14 g, yield 68 %) 1H NMR (CDCl3, 400 MHz): delta 8.28 (t, J= 8.0 Hz, 1H); 7.25 (d, J= 1.6 Hz, 1H); 7.09 (d, J= 8.4 Hz, 1H); 6.99 (ddd, J= 8.0, 2.0, 0.8 Hz, 1H); 6.79 (dd, J= 8.4, 2.8 Hz, 1H); 2.27 (s, 3H); 2.24 (d, J= 0.8 Hz, 3H); 2.19 (d, J= 0.8 Hz, 3H).
68% <strong>[155601-65-3]2,6-difluoronicotinaldehyde</strong> was obtained as described in M. Schlosser and T. Rausis, Eur. J. Org. Chem. 2004, 1018.A mixture of <strong>[155601-65-3]2,6-difluoronicotinaldehyde</strong> (2 g, 13.9 mmol), 2-amino-5- methylphenol (1.7 g, 13.8 mmol) and 2,3-butanedione monoxime (1.065 g, 10.5 mmol) in acetic acid (120 mL) was heated at 120C for 1.5 hours. After cooling down to room temperature, zinc powder (2 g) was added and the mixture heated one hour at 120C and left overnight at room temperature. The suspension is then filtered and filtrate is reduced to about 20 mL. Water was added (about 100 mL) and aqueous KOH was added up to pH ~ 8. The mixture was extracted with dichloromethane and the crude obtained purified by column chromatography using CH2Cl2/Et20 as eluent. The ligand was obtained as a beige solid (2.14 g, yield 68 %).1H MR (CDC13, 400 MHz) : delta 8.28 (t, J= 8.0 Hz, IH) ; 7.25 (d, J= 1.6 Hz, IH) ; 7.09 (d, J= 8.4 Hz, IH) ; 6.99 (ddd, J= 8.0, 2.0, 0.8 Hz, IH) ; 6.79 (dd, J= 8.4, 2.8 Hz, IH) ; 2.27 (s, 3H) ; 2.24 (d, J= 0.8 Hz, 3H) ; 2.19 (d, J= 0.8 Hz, 3H).
  • 13
  • [ 1258861-52-7 ]
  • [ 155601-65-3 ]
  • N-[(2,6-difluoro-3-pyridyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% With sodium tris(acetoxy)borohydride; In dichloromethane; at 20℃; for 72h;Inert atmosphere; To a solution of 1 -[4-(2-methylpyrazol-3-yl)phthalazin-1 -yl]piperidin-4-amine (135mg, 0.44mmol) and <strong>[155601-65-3]2,6-difluoropyridine-3-carbaldehyde</strong> (63mg, 0.44mmol) in DCM (2mL) at room temperature was added sodium triacetoxyborohydride (131 mg, 0.62mmol). The reaction mixture was stirred at room temperature under nitrogen for 72h. The reaction was quenched with a saturated NaHCO3 solution (aq) and extracted with ethyl acetate. The organic layer was concentrated in vacuo. Purification bysilica flash column chromatography with 10% ethyl acetate in heptane with a gradient increasing to80% ethyl acetate followed by 2% DCM in methanol with a gradient increasing to 10% MeOHafforded the crude product as a brown oil. Further purification by preparative LCMS afforded N[(2,6-difluoro-3-pyridyl)methyl]-1 -[4-(2-methylpyrazol-3-yl)phthalazin-1 -yl]piperidin-4-amine (50mg,0.11 mmol, 26%) as a colourless oil.1H NMR (400MHz, MeOD) O/ppm: 8.25 (d, J8.2Hz, 1H), 8.2-8.14 (dd, J8.OHz, 3JHF 17.0Hz, 1H),8.04-7.99 (m,1H), 7.97-7.94 (m, 2H), 7.70 (d, J2.OHz, 1H), 7.01 (dd, J8.2Hz, 2.5Hz, 1H), 6.69 (d, J2.0Hz, 1H) 4.1 0-4.03 (m(br), 2H), 3.94 (s, 2H), 3.91 (s, 3H), 3.25-3.27 (m, 2H), 2.87 (tt, J10.7Hz,4.1Hz, 1 H), 2.24-2.17 (m(br), 2H), 1.87-1.76 (m, 2H).MS Method 1: RT: 2.89mm, m/z 436.4 [M÷H]
  • 14
  • benzyl 2-((3-benzyl-5-phenylpyrazin-2-yl)amino)-2-(diethoxyphosphoryl)acetate [ No CAS ]
  • [ 155601-65-3 ]
  • C25H16F2N4O [ No CAS ]
  • 15
  • C38H52N7O9Pol [ No CAS ]
  • [ 155601-65-3 ]
  • C44H53F2N8O9Pol [ No CAS ]
  • 16
  • [ 113885-21-5 ]
  • [ 155601-65-3 ]
  • C13H11F2N5O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In 1,4-dioxane; dimethyl sulfoxide; N,N-dimethyl-formamide; at 100℃; for 0.75h; To a mixture of intermediate 3.1 (500 mg, 2.71 mmol) and 2,6-difluoro-pyridine-3- carbaldehyde (388 mg, 2.71 mmol) in DMF (1 .00 mL) and DMSO (1 .00 mL) was added dropwise HCI solution in dioxane (136 muIota, 0.543 mmol). The mixture was stirred for 45 min at 100 C, then H2O was added, stirred for 30 min at rt, the precipitate was filtered, washed with H2O and dried to obtain the product.MS (ESI+): (M+H)+308HPLC: RT = 0.68 min, Method F
  • 17
  • [ 137-07-5 ]
  • [ 155601-65-3 ]
  • 2-(2,6-difluoropyridin-3-yl)benzo[d]thiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
82.1% In ethanol; at 70℃; for 6h; Both <strong>[155601-65-3]2,6-difluoronicotinaldehyde</strong> (1.0 mmol) and 2-aminobenzenethiol(1.0 mmol) were dissolved in ethanol. After reaction for 6 h at70 C, yellow solid product was obtained once the reaction system wascooled to room temperature. Yield:82.1%. M.p:145.1-145.7 C. 1H NMR (500 MHz, CDCl3) delta: 8.99 (dd, J=16.7, 8.3 Hz, 1H), 8.11 (d,J=8.2 Hz, 1H), 7.97 (d, J=8.0 Hz, 1H), 7.58-7.52 (m, 1H), 7.46 (t,J=7.6 Hz, 1H), 7.04 (dd, J=8.3, 2.9 Hz, 1H). 13C NMR (125 MHz,CDCl3) delta: 162.75, 161.08, 159.22, 158.32, 157.55, 152.53, 144.73,135.59, 126.71, 125.85, 123.42, 121.67, 113.99, 107.57, 107.34.HRMS (ESI) m/z: [M + H+]: 249.0300.
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