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[ CAS No. 20348-23-6 ] {[proInfo.proName]}

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Chemical Structure| 20348-23-6
Chemical Structure| 20348-23-6
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Product Details of [ 20348-23-6 ]

CAS No. :20348-23-6 MDL No. :MFCD09025907
Formula : C7H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QQVXDMFULJVZLA-UHFFFAOYSA-N
M.W : 136.15 Pubchem ID :13196538
Synonyms :

Calculated chemistry of [ 20348-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.86
TPSA : 34.15 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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 2.71 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 8.34 mg/ml ; 0.0613 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.627 mg/ml ; 0.0046 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 20348-23-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20348-23-6 ]

* 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.

  • Downstream synthetic route of [ 20348-23-6 ]

[ 20348-23-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 20348-09-8 ]
  • [ 20348-23-6 ]
YieldReaction ConditionsOperation in experiment
85% a) 3,4-Dihydro-2H-pyrido[3,2-&][l,4]oxazine; To an ice-cold solution of 4H-rhoyrido[3,2-][l,4]oxazin-3-one (5.00 g, 33.3 mmol) in TetaF (40 mL) was added lithium aluminum hydride (66.6 mL of a 1.0 M solution in TetaF, 66.6 mmol). Following the addition, the solution was heated to reflux. After 18 h, the solution was cooled to 00C and quenched the reaction with H2O (4 mL) followed by NaOH (4 mL, 15%) and H2O (10 mL). The resulting slurry was filtered over Celite and the filtrate concentrated to give the title compound (3.87 g, 85%) as a blue-gray powder: 1H NMR (500 MHz, OMSO-d6) delta 7.53 (dd, J= 4.5, 1.0 Hz, IH), 6.90-6.89 (m, IH), 6.61 (br s, IH), 6.44 (dd, J= 8.0, 3.0 Hz, IH), 4.08 (t, J= 4.5 Hz, 2H), 3.39-3.36 (m, 2H); MS (ESI) m/e 31 (M + eta)
79% With sodium hydroxide; LiAlH4; In tetrahydrofuran; a) 3,4-Dihydro-2H-pyrido[3,2-b]-1,4-oxazine To a suspension of 2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one (2.0 g, 13.3 mmole) in dry THF (40 mL) was added a solution of LiAlH4 in THF (1.0 M, 26.6 mL, 26.6 mmole) slowly at 0C. After 1 hr the mixture was quenched with 2.0 M NaOH until a solid formed. The mixture was dried (MgSO4), filtered, and concentrated under reduced pressure to give the title compound (1.44 g, 79%) as a white solid which was sufficiently pure for use in the next step: MS (ES) m/e 137 (M + H)+.
With sodium hydroxide; In tetrahydrofuran; water; Step 1 Production of 3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine Lithium aluminum hydride (2 g) was suspended in tetrahydrofuran (80 mL), and <strong>[20348-09-8]4H-pyrido[3,2-b][1,4]oxazin-3-one</strong> (3.956 g) was added under ice-cooling by small portions. After heating under reflux for 2 hrs, water (2 mL), 15% aqueous sodium hydroxide (2 mL) and water (6 mL) were successively added under ice-cooling, and the mixture was stirred at room temperature. The mixture was dried over anhydrous sodium sulfate. The solvent was evaporated, and the residue was purified by silica gel chromatography (n-hexane-ethyl acetate=1:9) to give the title compound (3.407 g) as a white solid.
Step 1 Production of 3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine Lithium aluminum hydride (2 g) was suspended in tetrahydrofuran (80 mL), and <strong>[20348-09-8]4H-pyrido[3,2-b][1,4]oxazin-3-one</strong> (3.956 g) was added under ice-cooling by small portions. After heating under reflux for 2 hrs, water (2 mL), 15% aqueous sodium hydroxide (2 mL) and water (6 mL) were successively added under ice-cooling, and the mixture was stirred at room temperature. The mixture was dried over anhydrous sodium sulfate. The solvent was evaporated, and the residue was purified by silica gel chromatography (n-hexane-ethyl acetate=1:9) to give the title compound (3.407 g) as a white solid.
Step 1 Production of 3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine Lithium aluminum hydride (2 g) was suspended in tetrahydrofuran (80 mL), and <strong>[20348-09-8]4H-pyrido[3,2-b][1,4]oxazin-3-one</strong> (3.956 g) was added under ice-cooling by small portions. After heating under reflux for 2 hrs, water (2 mL), 15% aqueous sodium hydroxide (2 mL) and water (6 mL) were successively added under ice-cooling, and the mixture was stirred at room temperature. The mixture was dried over anhydrous sodium sulfate. The solvent was evaporated, and the residue was purified by silica gel chromatography (n-hexane-ethyl acetate=1:9) to give the title compound (3.407 g) as a white solid.

  • 2
  • [ 20348-23-6 ]
  • [ 252742-72-6 ]
  • C10H11N5O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% A solution of 33A (0.105 g 0.77 mmol) in DMF (5 mL) was treated with KN(SiMe3)2 (0.5 M/toluene, 1.8 mL, 0.93 mmol), stirred at 0° C. for 20 min, and then treated with 33B (0.155 g 1.16 mmol, Tetrahedron Letters 2000, 41, 8661). The reaction was warmed to 20° C., stirred 2 h, and concentrated. The residue was then treated with 0.5 N NaOH (10 mL) and washed with CH2Cl2 (3.x.). The aqueous layer was concentrated and subjected to chromatography (20-80percent EtOAc/hexanes) to provide 33 as a white solid (0.065 g, 36percent). LMCS m/z 234 (MH+).
  • 3
  • [ 959992-62-2 ]
  • [ 20348-23-6 ]
  • 4
  • [ 959992-62-2 ]
  • [ 20348-23-6 ]
  • 6-(dimethoxymeth-13C-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine [ No CAS ]
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