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[ CAS No. 38203-08-6 ] {[proInfo.proName]}

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Chemical Structure| 38203-08-6
Chemical Structure| 38203-08-6
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Product Details of [ 38203-08-6 ]

CAS No. :38203-08-6 MDL No. :MFCD09923761
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SFVRNNBFZQKRAQ-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :583430
Synonyms :

Calculated chemistry of [ 38203-08-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.73
TPSA : 36.68 ?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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.24 mg/ml ; 0.0245 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 7.17 mg/ml ; 0.0542 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.179 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 38203-08-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38203-08-6 ]

* 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 [ 38203-08-6 ]

[ 38203-08-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 2369-19-9 ]
  • [ 75-05-8 ]
  • [ 38203-08-6 ]
YieldReaction ConditionsOperation in experiment
53%
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 0.916667 h;
Stage #2: at -78 - 20℃; for 2 h; 		General procedure: To a solution of n-butyllithiun (21.0 mL, 33.6 mmol, 1.6mol/L) in THF (75 mL) was slowly added acetonitrile(1.75 mL, 33.5 mmol) for 10 min at -78°C,and then the mixture was stirred at this temperature for 45 min. To the mixturewas added a solution of 2-halo-pyridine (15.0 mmol) in THF (25 mL) at -78°C, and then the mixture was stirred at thistemperature for 2 h, and then gradually heated until room temperature. Afterthe addition of saturated aqueous solution of ammonium chloride, the mixturewas extracted with ethyl acetate, and then washed with brine and dried over Na2SO4.The mixture was concentrated in vacuo. Thecrude material waspurified by flash column chromatography on a silica gel(Hexane:AcOEt) togive 5d, 5e, and 5h.
1.05 g
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.916667 h; Inert atmosphere
Stage #2: at -78℃; for 2 h; Inert atmosphere		 5-Methyl-2-pyridineacetonitrile [0445] n-Butyllithium (21.0 mL, a 1.6 mol/L n-hexane solution) was diluted with tetrahydrofuran (75 mL) under an argon atmosphere, then acetonitrile (1.75 mL) was added at -78°C over 10 minutes, and then the mixture was stirred at -78°C for 45 minutes. A tetrahydrofuran (25 mL) solution of 2-fluoro-5-methylpyridine (1.67 g) was added to the reaction mixture, then the reaction mixture was stirred at -78°C for 2 hours, and then it was gradually heated up to room temperature. A saturated ammonium chloride aqueous solution was added to the reaction mixture and then the mixture was extracted with ethyl acetate, washed with saturated saline, and dried over anhydrous sodium sulfate. The solvent was evaporated and the residue thus obtained was purified by silica gel chromatography (ethyl acetate:n-hexane = 1:1) to obtain a title compound as a colorless crystal (1.05 g). 1H-NMR (400 MHz, CDCl3) δ 2.05 (3H, s), 3.90 (2H, s), 7.32 (1H, d, J = 7.9 Hz), 7.54 (1H, dd, J = 7.9,1.8 Hz), 8.40 (1H, d, J =1.8 Hz)
Reference： [1] Tetrahedron Letters, 2014, vol. 55, # 43, p. 5963 - 5966
[2] Patent: EP2669285, 2013, A1, . Location in patent: Paragraph 0444; 0445
  • 2
  • [ 3510-66-5 ]
  • [ 38203-08-6 ]
YieldReaction ConditionsOperation in experiment
80% With n-butyllithium In tetrahydrofuran; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; hexane; acetonitrile Step 3-Preparation of 2-(5-methylpyridin-2-yl)acetonitrile
To a solution of anhydrous acetonitrile (10.1 mL, 191.83 mmol, 3.3 equiv.) in dry THF (500 mL) was added dropwise n-butyl lithium (2.5 M in hexane, 69.8 mL, 174.39 mmol, 3 equiv.) at minus 78° C. under nitrogen atmosphere.
The resulting white suspension was stirred at minus 78° C. for 1 hour, and then a solution of 2-bromo-5-methylpyridine (10.0 g, 58.13 mmol, 1 equiv.) in dry THF (30 mL) was added.
The reaction mixture was kept at minus 78° C. for 1 hour and then warmed up slowly to room temperature and stirred for another hour.
Ice water was added and the layer was separated.
The organic layer was washed with water and brine, dried over MgSO4, filtered, and evaporated to give 18 g of crude product.
The crude product was purified by silica-gel column chromatography (eluent, PE/EtOAc=15:1) to give 2-(5-methylpyridin-2-yl)acetonitrile (6.2 g, yield 80percent).
1H NMR (300 MHz, CDCl3): δ 8.40 (d, J=3.0 Hz, 1H), 7.54 (dd, J1=3.0 Hz, J2=6.0 Hz, 1H), 7.32 (d, J=6.0 Hz, 1H), 3.90 (s, 2H), 2.40 (s, 3H).
Reference： [1] Patent: US2009/280230, 2009, A1,
[2] Patent: US2009/280230, 2009, A1,
[3] Patent: US2009/280230, 2009, A1,
  • 3
  • [ 3510-66-5 ]
  • [ 75-05-8 ]
  • [ 38203-08-6 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1 h; Inert atmosphere
Stage #2: at -78 - 20℃; for 2 h; 		To a solution of anhydrous acetonitrile (10.1 mL, 191.83 mmol, 3.3 equiv.) in dry THF (500 mL) was added dropwise n-butyl lithium (2.5 M in hexane, 69.8 mL, 174.39 mmol, 3 equiv.) at minus 78° C. under nitrogen atmosphere. The resulting white suspension was stirred at minus 78° C. for 1 hour, and then a solution of 2-bromo-5-methylpyridine (10.0 g, 58.13 mmol, 1 equiv.) in dry THF (30 mL) was added. The reaction mixture was kept at minus 78° C. for 1 hour and then warmed up slowly to room temperature and stirred for another hour. Ice water was added and the layer was separated. The organic layer was washed with water and brine, dried over MgSO4, filtered, and evaporated to give 18 g of crude product. The crude product was purified by silica-gel column chromatography (eluent, PE/EtOAc=15:1) to give 2-(5-methylpyridin-2-yl)acetonitrile (6.2 g, yield 80percent). 1H NMR (300 MHz, CDCl3): δ 8.40 (d, J=3.0 Hz, 1H), 7.54 (dd, J1=3.0 Hz, J2=6.0 Hz, 1H), 7.32 (d, J=6.0 Hz, 1H), 3.90 (s, 2H), 2.40 (s, 3H).
Reference： [1] Patent: US8148536, 2012, B2, . Location in patent: Page/Page column 79
[2] Patent: US8148536, 2012, B2, . Location in patent: Page/Page column 73
  • 4
  • [ 22940-71-2 ]
  • [ 38203-08-6 ]
Reference： [1] Yakugaku Zasshi, 1959, vol. 79, p. 108[2] Chem.Abstr., 1959, p. 10211
  • 5
  • [ 772-71-4 ]
  • [ 38203-08-6 ]
Reference： [1] Yakugaku Zasshi, 1959, vol. 79, p. 108[2] Chem.Abstr., 1959, p. 10211
  • 6
  • [ 767-01-1 ]
  • [ 151-50-8 ]
  • [ 38203-08-6 ]
Reference： [1] Yakugaku Zasshi, 1959, vol. 79, p. 108[2] Chem.Abstr., 1959, p. 10211
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