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[ CAS No. 20010-99-5 ] {[proInfo.proName]}

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Chemical Structure| 20010-99-5
Chemical Structure| 20010-99-5
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Product Details of [ 20010-99-5 ]

CAS No. :20010-99-5 MDL No. :MFCD00673149
Formula : C5H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :HQIBSDCOMQYSPF-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :266781
Synonyms :

Calculated chemistry of [ 20010-99-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.71
TPSA : 51.8 Ų

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) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : -1.3
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : -1.39
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.19
Solubility : 71.0 mg/ml ; 0.651 mol/l
Class : Very soluble
Log S (Ali) : 0.71
Solubility : 560.0 mg/ml ; 5.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.63
Solubility : 2.53 mg/ml ; 0.0232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 20010-99-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310-P321-P330-P405-P501 UN#:2810
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20010-99-5 ]

* 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.

  • Upstream synthesis route of [ 20010-99-5 ]
  • Downstream synthetic route of [ 20010-99-5 ]

[ 20010-99-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 19847-12-2 ]
  • [ 20010-99-5 ]
YieldReaction ConditionsOperation in experiment
100% With Ni-doped silica; hydrogen In toluene at 140℃; for 4 h; Autoclave; Inert atmosphere The synthesis of 2-aminomethyl pyradine(2-AMPZ) was carried out by a method shown below, byreference to the method described in literature (JP A 2001-894594). 2-cyanopyradine used was from Sigma-Aldrich Co.LLC.1.05 g of 2-cyanopyradine (10 mmol) and 100mg of60 wt percent-Ni/5i02 were placed in an autoclave (5U53 16) with20 mL of toluene and replaced with argon gas. This waspressurized with hydrogen gas to 50 atm, stirred at 140°C. for4 hours. The reaction solution was filtered and concentratedto give 2-aminomethyl pyradine (2-AMPZ) quantitatively.10152] ‘H-NMR spectrum (399.78 MHz, CDC13):ö8.60-8.45 (m, 3H), 4.07 (s, 2H), 1.79 (br, 2H)
98% With hydrogen In 1,4-dioxane at 60℃; for 8 h; Autoclave Pyrazine-2-carbonitrile 1g (10.5 g, 100 mmol) was dissolved in 150 mL of 1,4-dioxane under stirring, then Raney nickel (1.0 g) was added into a 250 mL autoclave. The reaction mixture was hydrogenated for 8 hours under 40 atmosphere at 60 °C, filtered and concentrated under reduced pressure to obtain the title compound C-pyrazin-2-yl-methylamine 1h (10.7 g, yield 98percent) as a brown oil. MS m/z (ESI): 110 [M+1]
98% With hydrogen In 1,4-dioxane at 60℃; for 8 h; Autoclave Step 6
C-Pyrazin-2-yl-methylamine
Pyrazine-2-carbonitrile 1g (10.5 g, 100 mmol) was dissolved in 150 mL of 1,4-dioxane, then Raney nickel (1.0 g) was added into a 250 mL autoclave.
The reaction mixture was reacted in hydrogen atmosphere for 8 hours under 40 atmosphere at 60 °C and filtered and concentrated under reduced pressure to obtain the title compound C-pyrazin-2-yl-methyl amine 1h (10.7 g, yield 98percent) as a brown oil. MS m/z (ESI): 110 [M+1].
98% With hydrogen In 1,4-dioxane at 60℃; for 8 h; Pyrazine-2-carbonitrile 1g (10.5 g, 100 mmol) was dissolved in 150 mL of 1,4-dioxane, then Raney nickel (1.0 g) was added into a 250 mL autoclave.
The reaction mixture was reacted in hydrogen atmosphere for 8 hours under 40 atmosphere at 60° C. and filtered and concentrated under reduced pressure to obtain the title compound C-pyrazin-2-yl-methyl amine 1h (10.7 g, yield 98percent) as a brown oil. MS m/z (ESI): 110 [M+1].
98% With pyridine; hydrogen In 1,4-dioxane at 60℃; for 8 h; Autoclave 2-cyano-pyrazol 1g (10.5 g, 100 mmol) was dissolved in 150 mL 1,4- dioxane was added 1.0 g Raney nickel in 250 mL autoclave at 60 , 40 atm of hydrogen the reaction was stirred for 8 hours. Filtered, and the filtrate was concentrated under reduced pressure, to give C- pyridin-2-yl - methylamine 1h (10.7 g, brown oil). Yield: 98percent.
98.9% With hydrogen In 1,4-dioxane at 60℃; for 48 h; Pyrazine-2-carbonitrile (19 g, 180 mmol) was dissolved in 1,4-dioxane (280 mL), and then Raney nickel (1.9 g) was added. The reaction mixture was reacted in hydrogen atmosphere at 60°C for 48 hours. The mixture was filtered through Celite and the filtrate was concentrated under reduced pressure to obtain the title compound (1) (19 g, 98.9percent) as a brown oil. 1H MR (400 MHz, DMSO-d6): δ 871 (s, 1H), 8.54-8.53 (m, 2H), 8.48 (d, J = 2.4Hz, 1H), 3.86 (s, 2H), 1.97 (br, 2H).

Reference: [1] Patent: US2015/31920, 2015, A1, . Location in patent: Paragraph 0150; 0151; 0152
[2] Patent: EP2230241, 2010, A1, . Location in patent: Page/Page column 18
[3] Patent: EP2404921, 2012, A1, . Location in patent: Page/Page column 9
[4] Patent: US2012/65209, 2012, A1, . Location in patent: Page/Page column 9
[5] Patent: TWI522358, 2016, B, . Location in patent: Page/Page column 15; 18
[6] Patent: WO2018/175512, 2018, A1, . Location in patent: Page/Page column 21
[7] Synlett, 2001, # 10, p. 1623 - 1625
[8] Patent: WO2005/66126, 2005, A1, . Location in patent: Page/Page column 61-62
[9] Patent: WO2006/108103, 2006, A1, . Location in patent: Page/Page column 30
[10] Patent: US2008/119496, 2008, A1, . Location in patent: Page/Page column 10
[11] Patent: WO2008/60301, 2008, A1, . Location in patent: Page/Page column 29
  • 2
  • [ 20584-30-9 ]
  • [ 20010-99-5 ]
YieldReaction ConditionsOperation in experiment
67% for 1 h; Reflux B. A suspension of 2-(pyrazin-2-ylmethyl)isoindoline-1 ,3-dione (3.56 g, 14.9 mmol) in 5 N aqueous sodium hydroxide (180 mL) was heated at reflux for 1 h, allowed to cool to ambient temperature extracted with dichloromethane (4 x 50 mL). The combined organic extracts were washed with water (20 mL) and brine (20 mL), dried over anhydrous sodium sulfate, filtered and concentrated in vacuo to afford pyrazin-2-ylmethanamine as a yellow oil in 67percent yield (1.09 g), which was used without further purification: 1H NMR (300 MHz, CDCI3) £8.55 (br s, 1 H), 8.49-8.47 (m, 1 H), 8.42 (d, J = 2.4 Hz, 1 H), 3.99 (s, 2H), 1.66 (s, 2H); MS (ES+) m/z 109.7 (M + 1).
Reference: [1] Patent: WO2013/64984, 2013, A1, . Location in patent: Page/Page column 65
[2] Supramolecular Chemistry, 2018, vol. 30, # 4, p. 296 - 304
  • 3
  • [ 6164-79-0 ]
  • [ 20010-99-5 ]
Reference: [1] Supramolecular Chemistry, 2018, vol. 30, # 4, p. 296 - 304
  • 4
  • [ 6705-33-5 ]
  • [ 20010-99-5 ]
Reference: [1] Supramolecular Chemistry, 2018, vol. 30, # 4, p. 296 - 304
  • 5
  • [ 39204-47-2 ]
  • [ 20010-99-5 ]
Reference: [1] Patent: WO2013/64984, 2013, A1,
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