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[ CAS No. 20511-12-0 ] {[proInfo.proName]}

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Chemical Structure| 20511-12-0
Chemical Structure| 20511-12-0
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Quality Control of [ 20511-12-0 ]

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Product Details of [ 20511-12-0 ]

CAS No. :20511-12-0 MDL No. :MFCD00160312
Formula : C5H5IN2 Boiling Point : -
Linear Structure Formula :- InChI Key :IVILGUFRMDBUEQ-UHFFFAOYSA-N
M.W : 220.01 Pubchem ID :88579
Synonyms :

Calculated chemistry of [ 20511-12-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.36
TPSA : 38.91 ?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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.573 mg/ml ; 0.0026 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 4.12 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.524 mg/ml ; 0.00238 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 20511-12-0 ]

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

Application In Synthesis of [ 20511-12-0 ]

* 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 [ 20511-12-0 ]

[ 20511-12-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 20511-12-0 ]
  • [ 13472-79-2 ]
  • 2
  • [ 504-29-0 ]
  • [ 20511-12-0 ]
  • [ 23597-15-1 ]
  • 3
  • [ 20511-12-0 ]
  • [ 67-56-1 ]
  • [ 10167-97-2 ]
  • 4
  • [ 504-29-0 ]
  • [ 1600-27-7 ]
  • [ 7553-56-2 ]
  • [ 20511-12-0 ]
  • [ 23597-15-1 ]
  • 5
  • [ 20511-12-0 ]
  • [ 13472-61-2 ]
  • 6
  • [ 20511-12-0 ]
  • [ 124-41-4 ]
  • [ 10167-97-2 ]
YieldReaction ConditionsOperation in experiment
31% With copper; In methanol; at 160℃; 2-Amino-5-methoxy-pyridine. A mixture OF 2-AMINO-5-IODO-PYRIDINE (1 g, 4.54 mmol) in 20 mL of absolute methanol with 400 mg of copper powder and sodium methoxide (6 mmol) was heated at 160 °C overnight in a seal tube. The reaction mixture was cooled to room temperature, diluted with 80 mL of methanol and filtered through a pad of celite. The filtrate was concentrated and the residue was purified by chromatography (80percent ethyl acetate/hexane) to give the title compound (174 mg, 31percent). 1H NMR (CDCl3) : 7.78 (d, J = 2.7, 1H), 7.09 (dd, J = 3.0, 9.0, 1H), 6.48 (d, J= 9.0, 1H), 3.78 (s, 3H).
  • 7
  • [ 20511-12-0 ]
  • [ 12775-96-1 ]
  • [ 10167-97-2 ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; In methanol; A. 2-Amino-5-methoxypyridine is prepared by combining 55 g. of 2-amino-5-iodopyridine, 20 g. of sodium methoxide, 5 g. of copper powder, 500 ml. of methanol in a glass lined bomb and rocking at 150° C. for 12 hours. Upon concentration to dryness, an extraction with chloroform extracts are dried and evaporated to dryness in vacuo. The residue is chromatographed on 1200 g. of silica gel eluding with 50percent ethylacetate and methylenechloride affording 2-amino-5-methoxy pyridine.
  • 8
  • [ 20511-12-0 ]
  • [ 134464-79-2 ]
  • [ 1231930-12-3 ]
YieldReaction ConditionsOperation in experiment
With magnesium; sodium t-butanolate;copper(l) iodide; 2.9-dimethyl-1,10-phenanthroline; In toluene; at 110℃; for 24h;Inert atmosphere; Sealed tube; Sonographic reaction; Preparation 14-(6-Amino-pyridin-3-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl esterAdd dry toluene (6.06 mL) to a mixture of 2,9-dimethyl-1,10-phenanthroline (76.52 mg), copper(I) iodide (69.27 mg), sodium tert-butoxide (475.59 mg), 4-mercapto-piperidine-1-carboxylic acid tert-butyl ester (583.5 mg), magnesium (49.10 mg) and 2-amino-5-iodopyridine (550 mg). Bubble nitrogen into the mixture with ultrasound and stir the suspension at 110 C. in a sealed tube for 24 h. Cool and filter through celite. Wash with toluene and remove the solvent under vacuum. Add hexane/EA (1/1) and filter through a celite/silica gel pad, washing twice with hexane/EA (1/1) and then EA. Remove the solvent under vacuum. Purify by silica gel column chromatography eluting with hexane/EA (50-75%) to afford 630 mg of the title compound. MS (ES+): m/z=310 (M+H)+
  • 9
  • [ 109-11-5 ]
  • [ 20511-12-0 ]
  • [ 1227486-41-0 ]
YieldReaction ConditionsOperation in experiment
100% With potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 110℃; A solution of Example 149a (200 mg, 0.90 mmol), Example 149b (95 mg, 0.91 mmol), Example 149c (26 mg, 0.18 mmol), CuI (18 mg, 0.09 mmol) and K3PO4 (380 mg, 1.82 mmol) in 1,4- dioxane (5 mL) was stirred at 110oC overnight. The reaction was diluted with CH3CN (5 mL), filtered and concentrated to give the crude product Example 149d (210 mg, quant.) as black oil.1H NMR (400 MHz, DMSO-d6) d 7.85 (br, 1H), 7.33 (d, J = 8.0 Hz, 1H), 6.43 (d, J = 8.0 Hz, 1H), 5.98 (s, 2H), 4.13 (s, 2H), 3.91 (t, J = 4.0 Hz, 2H), 3.61 (t, J = 4.0 Hz, 2H).
With potassium phosphate;copper(l) iodide; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 110℃; for 23h; To a suspension of 5-iodopyridin-2-amine (800 mg) in dioxane (6 mL) were added copper (I) iodide (6.9 mg), trans-cyclohexane-1,2-diamine (44 μL), <strong>[109-11-5]morpholin-3-one</strong> (441 mg), and powdery tripotassium phosphate (1.54 g). The resulting reaction mixture was heated and stirred at 110C for 23 hours. After cooling to room temperature, the reaction mixture was filtered through celite, and the solid was washed with CHCl3. The liquid was concentrated under reduced pressure and the resulting residue was purified by silica gel column chromatography (CHCl3/MeOH = from 100/0 to 88/12) to obtain 4-(6-aminopyridin-3-yl)<strong>[109-11-5]morpholin-3-one</strong> (548.3 mg) as a pale yellow solid.
  • 10
  • [ 20511-12-0 ]
  • [ 3973-08-8 ]
  • [ 1479605-13-4 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; for 2h; Step 1:A solution of DIPEA (1.2 mL, 7.0 mmol), A17a (Aldrich, 530 mg, 3.5 mmol) and Ala (300 mg, 2.3 mmol) in DMF (14 mL) is treated with HATU (1.3 g, 3.5 mmol). The mixture is stirred for 2 h and then is diluted with water and EtOAc. The organic layer is separated, washed with water (2 x) and passed through a phase separator. The filtrate is evaporated to dryness and the residue is purified by Combif lash to give A17b.
  • 11
  • [ 20511-12-0 ]
  • [ 20277-69-4 ]
  • [ 35196-11-3 ]
  • 12
  • [ 20511-12-0 ]
  • [ 23152-99-0 ]
  • C15H15N3 [ No CAS ]
  • 13
  • [ 20511-12-0 ]
  • [ 23152-99-0 ]
  • C62H64B2F4N8O2 [ No CAS ]
  • 14
  • [ 20511-12-0 ]
  • [ 2386-57-4 ]
  • [ 35196-11-3 ]
YieldReaction ConditionsOperation in experiment
83% With copper(l) iodide; N,N,N,N,-tetramethylethylenediamine; potassium carbonate; In dimethyl sulfoxide; at 100℃;Inert atmosphere; 5-iodopyridin-2-amine (200 mg, 0.91 mmol), sodium methyl sulfinate (186 mg, 1.82 mmol) and potassium carbonate (125 mg, 0.91 mmol) was suspended in dimethyl sulfoxide (10 mL). Copper(I)iodide (35 mg, 0.18 mmol) and N,N,N′,N′- tetramethylethylenediamine (53 mg, 0.46 mmol) was added to the suspension and stirred at 100C under nitrogen overnight. The mixture was cooled, diluted with water and ethyl acetate. The biphasic mixture was passed through a celite bed. The organic layer was separated and washed with water, brine, dried over anhydrous sodium sulfate, and concentrated. The residue was purified with silica gel chromatography eluting with ethyl acetate to yield 5-(methylsulfonyl)pyridin-2-amine (130 mg, 83%) as a solid.
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