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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20511-12-0
Chemical Structure| 20511-12-0
Structure of 20511-12-0 * Storage: {[proInfo.prStorage]}

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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   1~12

  • 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 ]
  • [ 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.
  • 9
  • [ 20511-12-0 ]
  • [ 20277-69-4 ]
  • [ 35196-11-3 ]
  • 10
  • [ 20511-12-0 ]
  • [ 23152-99-0 ]
  • C15H15N3 [ No CAS ]
  • 11
  • [ 20511-12-0 ]
  • [ 23152-99-0 ]
  • C62H64B2F4N8O2 [ No CAS ]
  • 12
  • [ 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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