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[ CAS No. 636-41-9 ] {[proInfo.proName]}

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Chemical Structure| 636-41-9
Chemical Structure| 636-41-9
Structure of 636-41-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 636-41-9 ]

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Product Details of [ 636-41-9 ]

CAS No. :636-41-9 MDL No. :MFCD02822910
Formula : C5H7N Boiling Point : -
Linear Structure Formula :CH3(C4H4N) InChI Key :TVCXVUHHCUYLGX-UHFFFAOYSA-N
M.W : 81.12 Pubchem ID :12489
Synonyms :

Calculated chemistry of [ 636-41-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.76
TPSA : 15.79 ?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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 1.78 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 7.49 mg/ml ; 0.0923 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 1.08 mg/ml ; 0.0133 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 636-41-9 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:1992
Hazard Statements:H225-H301-H315-H319-H332-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 636-41-9 ]

* 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 [ 636-41-9 ]

[ 636-41-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 636-41-9 ]
  • [ 33985-71-6 ]
  • [ 1608461-82-0 ]
YieldReaction ConditionsOperation in experiment
40% To a two-necked round-bottomed 1L flask equipped with a magnetic stirrer was added degassed DCM (400 ml) and p-julolidinealdehyde (0.75 g, 3.7 mmol, 1 eq.). To the solution was added 2-methylpyrrole (0.67 mL, 7.9 mmol, 2.14 eq.) and a catalytic quantity (8 drops) of trifluoroacetic acid. The yellow solution turned deep red in 20 min. The flask was protected from light and the reaction was kept at 10-18 C for 8 h and monitored by TLC until the complete consumption of the starting material. A solution of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (0.84 g, 3.7 mmol, 1 eq.) was then added and the solution kept at 10-15 C for 8 h. The reaction was quenched with H2O (100 ml) and the separated aqueous layer was extracted with DCM (200 mL). The combined organics were washed with saturated brine (2 × 200 mL), water (4 × 100 mL), before being separated and dried over magnesium sulfate. The DCM was removed under reduced pressure to afford a brick-red gel-like residue, which was then purified via column chromatography on neutral alumina (eluent:petrol ether:DCM (2:1), then DCM:ethyl acetate 2:1). Recrystallization of the collected material with DCM: petrol ether (1:4) afforded a brick red crystalline material (0.51 g, 40% yield). Mp. = 114-118 C. 1H NMR (CDCl3, 300 MHz) delta (ppm) = 7.00 (s, 2H); 6.87 (d, J = 3.6 Hz, 2H); 6.25 (d, J = 3.6 Hz, 2H); 3.25 (t, J = 6.5 Hz, 4H); 2.77 (t, J = 6.5 Hz 4H); 2.63 (s, 6H); 2.00-1.97 (m, 4H).
  • 2
  • [ 636-41-9 ]
  • [ 4565-31-5 ]
  • [ 109-63-7 ]
  • C16H13BF2N2O2S [ No CAS ]
  • 3
  • [ 636-41-9 ]
  • [ 456-24-6 ]
  • 2-(2-methyl-1H-pyrrole-1-yl)-5-nitropyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
53.3% With caesium carbonate; In N,N-dimethyl-formamide; at 80℃; for 7h; At room temperature, the 2 - fluoro -5 - nitro pyridine (21.3g, 0 . 15 muM), 2 - methyl pyrrole (14.6g, 0 . 18 muM) and cesium carbonate (81.5g, 0 . 25 muM) adding DMF (150 ml) in, raising the temperature to 80 °C reaction 7h. The reaction liquid is poured into a large amount of ice water, continuing to stir 0.5h, filtering. Yellow solid chromatography thick column 16.2g, yield is 53.3percent.
  • 4
  • [ 636-41-9 ]
  • [ 456-24-6 ]
  • N,N-dimethyl-1-[5-methyl-1-(5-nitropyridine-2-yl)-1H-pyrrole-2-yl]methylamine [ No CAS ]
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