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[ CAS No. 103028-34-8 ] {[proInfo.proName]}

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Chemical Structure| 103028-34-8
Chemical Structure| 103028-34-8
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Product Details of [ 103028-34-8 ]

CAS No. :103028-34-8 MDL No. :MFCD28405084
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :AMKJPXRVWKHVBZ-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :70875511
Synonyms :

Calculated chemistry of [ 103028-34-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.43
TPSA : 33.12 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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0468 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.135 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.0101 mg/ml ; 0.0000425 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 103028-34-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 103028-34-8 ]

* 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 [ 103028-34-8 ]

[ 103028-34-8 ] Synthesis Path-Downstream   1~10

YieldReaction ConditionsOperation in experiment
7-Methyl-8-hydroxy-chinolin, Br2, Eg.;
  • 2
  • [ 17672-22-9 ]
  • [ 103028-34-8 ]
  • 3
  • [ 5541-68-4 ]
  • [ 103028-34-8 ]
YieldReaction ConditionsOperation in experiment
89% With N-Bromosuccinimide In tetrahydrofuran at 0 - 20℃; for 3h; 9 To a 0 °C solution of compound 2 (1.6 g, 10 mmol) in THF (20 mL) was added NBS (1.8 g, 10 mmol). The reaction was kept at the room temperature for 3 hours. It was then diluted with EtOAc (50 mL) and water(75 mL). The layers were separated, and the aqueous phase was extracted with EtOAc (50 mL x 2). The combined organic layers were washed with saturated aqueous NaHCO3 solution (30 mL) and dried over Na2SO4. The Na2SO4 was removed by filtration, and the volatiles were removed under reduced pressure. The resulting residue was purified by flash chromatography using a mixture of hexane and ethyl acetate to provide the pure product the pure product 3 (2.1 g, 89%)as a yellow solid. LRMS (M+H) m/z: cacld. 239.08, found 239.0.
  • 4
  • [ 103028-34-8 ]
  • [ 1608088-89-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 4 h / 110 °C
  • 5
  • [ 103028-34-8 ]
  • (x)BrH*C11H9NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 4 h / 110 °C 3.1: hydrogen bromide; water / 48 h / Reflux
  • 6
  • [ 103028-34-8 ]
  • [ 1608088-92-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 4 h / 110 °C 3.1: hydrogen bromide; water / 48 h / Reflux 4.1: HATU; N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / N,N-dimethyl-formamide / 1 h / 0 - 20 °C
  • 7
  • [ 103028-34-8 ]
  • [ 1608088-93-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 4 h / 110 °C 3.1: hydrogen bromide; water / 48 h / Reflux 4.1: HATU; N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / N,N-dimethyl-formamide / 1 h / 0 - 20 °C 5.1: triethylamine / dichloromethane / 2 h / 0 - 20 °C
  • 8
  • [ 103028-34-8 ]
  • [ 1608088-94-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 4 h / 110 °C 3.1: hydrogen bromide; water / 48 h / Reflux 4.1: HATU; N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / N,N-dimethyl-formamide / 1 h / 0 - 20 °C 5.1: triethylamine / dichloromethane / 2 h / 0 - 20 °C 6.1: N-Bromosuccinimide / tetrahydrofuran / 0.5 h / 0 °C / Irradiation
  • 9
  • [ 103028-34-8 ]
  • [ 1608084-44-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 4 h / 110 °C 3.1: hydrogen bromide; water / 48 h / Reflux 4.1: HATU; N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / N,N-dimethyl-formamide / 1 h / 0 - 20 °C 5.1: triethylamine / dichloromethane / 2 h / 0 - 20 °C 6.1: N-Bromosuccinimide / tetrahydrofuran / 0.5 h / 0 °C / Irradiation 7.1: carbon disulfide; potassium sulfide / dimethyl sulfoxide / 3 h / 0 - 90 °C
  • 10
  • [ 103028-34-8 ]
  • [ 74-88-4 ]
  • [ 1608088-88-5 ]
YieldReaction ConditionsOperation in experiment
96% Stage #1: 5-bromo-7-methyl-quinolin-8-ol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Stage #2: methyl iodide at 20℃; 9 To a 0 °C solution of compound 3 (5.0 g, 21 mmol) in DMF (20 mL) was added NaH (60% w/t in mineral oil, 1.2 g, 30 mmol). The reaction was kept at the same temperature for 30 minutes. Then methyl iodide (4 g, 30 mmol) was added and the solution was stirred at the room temperature overnight. It was then diluted withEtOAc (100 mL) and water (150 mL). The layers were separated, and the aqueous phase was extracted with EtOAc (80 mL x 2). The combined organic layers were washed with brine (30 mL) and dried over Na2SO4. The Na2SO4 was removed by filtration, and the volatiles were removed under reduced pressure. The resulting residue was purified by flash chromatography using a mixture of hexane and ethylacetate to provide the pure product the pure product 4 (5.0 g, 96%) as a brown solid. LRMS (M+Hjm/z: cacld. 253.11, found 253.10.
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