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[ CAS No. 959992-62-2 ] {[proInfo.proName]}

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Chemical Structure| 959992-62-2
Chemical Structure| 959992-62-2
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Quality Control of [ 959992-62-2 ]

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Product Details of [ 959992-62-2 ]

CAS No. :959992-62-2 MDL No. :MFCD09834129
Formula : C7H7BrN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :OTGDCHNSXQUISE-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :20824376
Synonyms :

Calculated chemistry of [ 959992-62-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
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 : 48.56
TPSA : 34.15 ?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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.342 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.12 mg/ml ; 0.00523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.128 mg/ml ; 0.000593 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 959992-62-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 959992-62-2 ]

* 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 [ 959992-62-2 ]

[ 959992-62-2 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 959992-61-1 ]
  • [ 959992-62-2 ]
YieldReaction ConditionsOperation in experiment
55% To a solution of 6-bromo-3-(2-bromoethoxy)-2-nitropyridine (4.5 g, 13.8 mmol) in glacial acetic acid (23 ml) was added iron (powder, 3.08 g, 55.2 mmol) in one portion. The reaction mixture was heated to 90C during 5 hours, then cooled down, diluted in ethyl acetate and filtered through a silica gel plug using ethyl acetate as eluent. After evaporation, the residue was dissolved in DMF (50 ml). Potassium carbonate (5.72 g, 41.4 mmol) was added and the mixture was heated to 90C for 2 hours, then to 70C overnight. After evaporation of solvent, the residue was dissolved in DCM, salts were removed by filtration, and the crude compound was purified by silica gel flash chromatography (30 to 50% ethyl acetate in petroleum ether) to give 6-bromo-3,4-dihydro-2H-pyrido[3,2- b][l,4]oxazine as a pale yellow oil (1.64 g, 55%); Mass Spectrum [M+H]+ = 215; 1H NMR Spectrum (CDC13) 3.54-3.60 (m, 2H), 4.19 (t, 2H), 5.35 (bs, IH), 6.66 (d, IH), 6.82 (d, IH).
  • 3
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  • [ 544-92-3 ]
  • [ 928118-39-2 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 120℃; for 3h;Micrawave irradiation; A Smith process vial was charged with a stir bar, compound 54B (0.33 g, 1.54 mmol), CuCN (0.276 g, 3.08 mmol) and DMF (3 mL). The reaction vessel was sealed and heated to 120 C. for 3 h under microwave irradiation. After cooling, the reaction mixture was transferred to a round bottom flask and concentrated under vacuum. Compound 55A was obtained quantitatively by continuous extraction with EtOAc in a Soxlet apparatus.
  • 4
  • [ 959992-62-2 ]
  • [ 1423-26-3 ]
  • [ 1303587-79-2 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 50℃; 6-bromo-3,4-dihydro-2H-pyrido[3,2-b] [l ,4]oxazine (5; 2.0 g, 9.30 mmol), 3-(trifluromethyl)- phenylboronic acid (2.65 g, 1 3.95 mmol), Pd(Ph3)4 (21 5 mg, 0. 186 mmol) and CsCO3 (6.0 g, 18.6 mmol) were all dissolved in dioxane:H20 mixture (45 mL: l mL) and heated to 50 C overnight. Product peak seen by LCMS, but some starting material remained, added more boronic acid and stirred at 50 C overnight. The starting material peak was unchanged, cooled to room temp and some precipitates started to crash out. Diluted with water (40 mL), extracted with EtOAc (3 x 40 mL), washed with brine, dried over MgS04, filtered, concentrated and purified through I SCO silica column (0 to 100% EtOAc/pentanes) to collect mixed fractions of 6-(3-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyrido[3,2-b][ l ,4]oxazine (6) M S (ESI) calcd for C 14H1 1 F3N2O (m/z) 280.08, found 281 [M+H].
  • 5
  • [ 15128-82-2 ]
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  • 7
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  • [ 1303587-91-8 ]
  • 8
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  • [ 1303582-20-8 ]
  • 9
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  • [ 1303583-13-2 ]
  • 10
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  • [ 1303581-80-7 ]
  • 11
  • [ 1303588-62-6 ]
  • [ 959992-62-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; To a solution of 6-bromo-3-(2-bromoethoxy)-2-nitropyridine (3; 560 mg, 1 .73 mmol) in glacial acetic acid (6 mL) was added Fe (387 mg, 6.91 mmol) in one portion. The reaction mixture was heated at 90 C for 5 h, then cooled down, di luted in EtOAc and filtered through a silica plug using EtOAc as the eluent. After evaporation of the AcOH, the residue 4 was dissolved in DMF (5 mL), 2CO3 (716 mg, 5. 19 mmol) was added and the mixture was heated to 90 C overnight. In general, the solvent was concentrated and the mixture was purified by silica gel chromatography to afford 6-bromo-3,4-dihydro-2H-pyrido[3,2- b][l ,4]oxazine (5; 185 mg, 50%). MS (ESI) calcd for C7H7BrN20 (m/z): 21 3.97.
  • 12
  • [ 959992-62-2 ]
  • [ 103-71-9 ]
  • [ 1214927-90-8 ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine; In N,N-dimethyl-formamide; at 25℃; for 24h; Step 5 To a solution of Compound (10) (2.50 g, 11.6 mmol) in dimethylformamide (20 mL), triethylamine (4.8 mL), 34.9 mmol) and phenylisocyanate (1.6 mL, 15.1 mmol) were added. The solution was then stirred at 25 C for 24 hours. Water (3.0 mL) was then added to the reaction solution. The precipitated powder was filtered, washed with water, and then dried to yield subject compound I-113 (3.4 g, 85%) as a pale brown powder.1H-NMR (DMSO-d6) delta11.92 (1H, s), 7.52-7.55 (2H, m), 7.34-7.40 (3H, m), 7.28 (1H, dd, J = 8.4 Hz, J = 1.5 Hz), 4.30 (2H, t, J = 4.8 Hz), 4.04 (2H, t, J = 4.8 Hz) LC/MS (Method A): 2.45 min, [M+H]+ = 334.0.
  • 13
  • [ 443956-09-0 ]
  • [ 959992-62-2 ]
  • 14
  • [ 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.
  • 15
  • [ 959992-62-2 ]
  • [ 1214928-52-5 ]
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