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[ CAS No. 337463-88-4 ] {[proInfo.proName]}

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Chemical Structure| 337463-88-4
Chemical Structure| 337463-88-4
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Quality Control of [ 337463-88-4 ]

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Product Details of [ 337463-88-4 ]

CAS No. :337463-88-4 MDL No. :MFCD11101028
Formula : C7H5BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GDVHYNCHZKTTSQ-UHFFFAOYSA-N
M.W : 229.03 Pubchem ID :21873772
Synonyms :

Calculated chemistry of [ 337463-88-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.76
TPSA : 51.22 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.998 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 3.38 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.175 mg/ml ; 0.000766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 337463-88-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 337463-88-4 ]

* 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 [ 337463-88-4 ]

[ 337463-88-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 337463-88-4 ]
  • [ 959992-62-2 ]
YieldReaction ConditionsOperation in experiment
100% Step 4 To a solution of Compound (9) (3.12 g, 13.7 mmol) in tetrahydrofuran (50 mL), borane-tetrahydrofuran complex (33 mL, 33.0 mmol) was added at room temperature. The solution was then stirred at 90C for 1.5 hours. Methanol (2.0 mL) was added to the reaction solution, and then the mixture was stirred at 90C for 20 minutes. The reaction solution was concentrated in vacuo. The residue was dissolved in ethyl acetate, washed with aqueous saturated sodium bicarbonate, dried with anhydrous magnesium sulfate, and then concentrated in vacuo to yield subject compound (10) (3.17 g, 100%) as a yellow powder.1H-NMR (DMSO-d6) 57.04 (1H, br s), 6.69 (1H, d, J = 7.8 Hz), 6.40 (1H, d, J = 7.8 Hz), 3.91 (2H, t, J = 4.2Hz), 3.19-3.23 (2H, m) LC/MS (Method A): 1.44 min, [M+H]+ = 215.2.
99% With diborane; In tetrahydrofuran; for 1h;Cooling with ice; Reflux; Under ice bath conditions, Borane in tetrahydrofuran (5.5 mL, 5.5 mmol, 1.0 M) Add dropwise to compound 3.2 (500 mg, 2.19 mmol) In a solution of tetrahydrofuran (25 mL), The reaction system was stirred under reflux with heating for 1 hour. The reaction was then carefully quenched with methanol (10 drops) under reflux. The mixture was cooled to room temperature and concentrated under reduced pressure to remove solvent. The residue was chromatographed on silica gel ( petroleum ether / ethyl acetate = 5/1) Purification afforded compound 23.1 (470 mg, yield: 99%) It is a white solid.
87% With dimethylsulfide borane complex; potassium carbonate; In tetrahydrofuran; at 70℃; for 0.25h;Inert atmosphere; Part IV- Synthesis of 6-Bromo-3,4-dihydro-2H-pyrido[3,2-b] [1,4]oxazine; 6-Bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one (1.35 g, 5.89 mmol) was dissolved inTHF (40 mL). Boranedimethylsulphide complex (2.0 Min THF, 5.89 mL, 11.79 mmol) wasadded and the resulting mixture heated to 70 C under nitrogen for 15 minutes. Next, thereaction mixture was cooled to room temperature, quenched with methanol ( ~5 mL ), and then dried under vacuum to obtain a white solid. The crude material was dissolved indichloromethane and washed with H20. The aqueous phase was discarded and the organicphase was dried under vacuum to give 6-bromo-3,4-dihydro-2H-pyrido[3,2-b ][1,4]oxazine.Yield: 1.1 g (87%). LCMS (ESI): calc. C7H7BrN20 = 214, 216; obs. M+H = 215, 217.
  • 2
  • [ 337463-88-4 ]
  • [ 201230-82-2 ]
  • [ 20348-09-8 ]
  • [ 443956-11-4 ]
  • 3
  • [ 337463-88-4 ]
  • [ 955368-90-8 ]
  • C16H14N6O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 100℃; Compound 3.2 (1.9 g, 8.29 mmol),<strong>[955368-90-8]2-allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one</strong> (1.84 g, 8.29 mmol),Cuprous iodide (1.5 g, 8.29 mmol),Anhydrous potassium carbonate (2.35 g, 17 mmol)And N,N-dimethylethylenediamine (0.73g, 8.29mmol)Add to 1,4-dioxane (30 mL),The reaction system was stirred at 100 C overnight.Cool to room temperature,Filter the reaction solution,The filtrate is concentrated,The residue was purified by silica gel column chromatography (EtOAc /EtOAcCompound 3-1 (1.56 g, yield: 51%) was obtained as a yellow solid.
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