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[ CAS No. 1245708-34-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1245708-34-2
Chemical Structure| 1245708-34-2
Chemical Structure| 1245708-34-2
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Quality Control of [ 1245708-34-2 ]

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Product Details of [ 1245708-34-2 ]

CAS No. :1245708-34-2 MDL No. :MFCD19376491
Formula : C9H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :UOPSIXDWTXOYCJ-UHFFFAOYSA-N
M.W : 228.09 Pubchem ID :58064652
Synonyms :

Calculated chemistry of [ 1245708-34-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.57
TPSA : 21.26 Ų

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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0961 mg/ml ; 0.000421 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.299 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0399 mg/ml ; 0.000175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 1245708-34-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1245708-34-2 ]

* 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 [ 1245708-34-2 ]

[ 1245708-34-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1245708-34-2 ]
  • [ 73183-34-3 ]
  • [ 1246212-26-9 ]
YieldReaction ConditionsOperation in experiment
70% With potassium acetate In 1,4-dioxane at 20 - 80℃; Inert atmosphere; A1.a3 Intermediate A-4: 2-methyI-7-(4,4,5,5-tetramethyl-1 ,3,2-dioxaboroIan-2- yi)-3,4-dihydro-2W-benzo[6][1 ,4]oxazine -step a3[1 ,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium(ll) complex with dichloromethane (1 :1 ) (322.2 mg, 0.395 mmol), potassium acetate (2.32 g, 23.67 mmol), bis(pinacolato)diboron (2.40 g, 9.47 mmol) and 7-bromo-2- methyl-3,4-dihydro-2H-benzo[&;][1 ,4] oxazine A-3 (1.80 g, 7.89 mmol) were mixed at room temperature in anhydrous dioxane (26.3 mL). The reaction was degassed several times under reduced pressure, placed under an argon atmosphere and stirred at 80 0C for 10 h. After cooling, the mixture was filtered through a celite pad, washed with ethyl acetate (60 mL) and concentrated to dryness under reduced pressure. The residue was purified by flash column chromatography on silica gel (hexanes to ethyl acetate gradient) to give 2-methyl-7-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-3,4-dihydro- 2W-benzo[/b][1J4]oxazine A-4 (1.536 g; Yield=70%). MS (ESI) [M+1]+ 276.
  • 2
  • 7-bromo-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one [ No CAS ]
  • [ 1245708-34-2 ]
YieldReaction ConditionsOperation in experiment
98% With dimethylsulfide borane complex In tetrahydrofuran for 2h; Inert atmosphere; Reflux; A1.a2 Intermediate A-3: 7-bromo-2-methyl-3,4-dihydro-2W-benzo[ib][1,4] oxazine -step a 2 Borane dimethyl sulfide complex (2 M solution in THF, 0.414 mL, 0.828 mmol) was added at room temperature to a solution of 7-bromo-2-methyl-2H- benzo[+ 228, 230.
76% With borane-THF at 22℃; Inert atmosphere;
With dimethylsulfide borane complex In tetrahydrofuran for 2h; Inert atmosphere; Reflux;
  • 3
  • [ 1245708-34-2 ]
  • [ 1245708-36-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate; [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride / water; ethanol / 0.83 h / 65 °C / Inert atmosphere; Microwave irradiation 2: dichloromethane; dimethyl sulfoxide / 12 h / 20 °C / Inert atmosphere
  • 4
  • [ 1245708-34-2 ]
  • [ 1245708-37-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate; [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride / water; ethanol / 0.83 h / 65 °C / Inert atmosphere; Microwave irradiation 2: dichloromethane; dimethyl sulfoxide / 12 h / 20 °C / Inert atmosphere 3: lithium hydroxide monohydrate / tetrahydrofuran; water / 20 °C
  • 5
  • [ 1245708-34-2 ]
  • potassium trifluoro(4-((1r,4r)-4-(2-methoxy-2-oxoethyl)cyclohexyl)phenyl)borate [ No CAS ]
  • [ 1245708-35-3 ]
YieldReaction ConditionsOperation in experiment
58% With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate In ethanol; water at 65℃; for 0.833333h; Inert atmosphere; Microwave irradiation;
  • 6
  • [ 1245708-34-2 ]
  • 7-bromo-4-isopropyl-2-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.4% With phenylsilane; trifluoroacetic acid In acetone at 22℃; for 24h; Inert atmosphere;
  • 7
  • [ 1245708-34-2 ]
  • 4-isopropyl-2-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: phenylsilane; trifluoroacetic acid / acetone / 24 h / 22 °C / 760.05 Torr / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 16 h / 110 °C / 760.05 Torr / Inert atmosphere
  • 8
  • [ 1245708-34-2 ]
  • 5-bromo-4-isopropyl-2-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: phenylsilane; trifluoroacetic acid / acetone / 24 h / 22 °C / 760.05 Torr / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 16 h / 110 °C / 760.05 Torr / Inert atmosphere 3: N-Bromosuccinimide / 1,4-dioxane / 1 h / 0 - 22 °C / 760.05 Torr / Inert atmosphere
  • 9
  • [ 1245708-34-2 ]
  • 5-bromo-4-isopropyl-2-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: phenylsilane; trifluoroacetic acid / acetone / 24 h / 22 °C / 760.05 Torr / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 16 h / 110 °C / 760.05 Torr / Inert atmosphere 3: N-Bromosuccinimide / 1,4-dioxane / 1 h / 0 - 22 °C / 760.05 Torr / Inert atmosphere 4: acetic acid; potassium hydroxide / ethanol / 760.05 Torr / Reflux
  • 10
  • [ 38191-34-3 ]
  • [ 1245708-34-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1,8-diazabicyclo[5.4.0]undec-7-ene / 1-methyl-pyrrolidin-2-one / 0.08 h / 180 °C / 760.05 Torr / Inert atmosphere; Microwave irradiation 2: borane-THF / 22 °C / 760.05 Torr / Inert atmosphere
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