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[ CAS No. 673485-54-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 673485-54-6
Chemical Structure| 673485-54-6
Chemical Structure| 673485-54-6
Structure of 673485-54-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 673485-54-6 ]

CAS No. :673485-54-6 MDL No. :MFCD07357420
Formula : C10H13BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :BPFHANHGLVWQMM-UHFFFAOYSA-N
M.W : 257.13 Pubchem ID :22831619
Synonyms :

Calculated chemistry of [ 673485-54-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.45
TPSA : 33.2 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.416 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 1.03 mg/ml ; 0.00401 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0457 mg/ml ; 0.000178 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 673485-54-6 ]

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

Application In Synthesis of [ 673485-54-6 ]

* 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 [ 673485-54-6 ]

[ 673485-54-6 ] Synthesis Path-Downstream   1~25

  • 1
  • [ 624-28-2 ]
  • [ 3010-02-4 ]
  • [ 673485-54-6 ]
YieldReaction ConditionsOperation in experiment
60% Stage #1: 2,5-dibromopyridine; diethylaminoacetonitrile With sodium hexamethyldisilazane In tetrahydrofuran at 20℃; for 10h; Stage #2: With bis-trimethylsilanyl peroxide In tetrahydrofuran at 20℃; for 10h;
  • 2
  • [ 137178-88-2 ]
  • [ 109-89-7 ]
  • [ 673485-54-6 ]
YieldReaction ConditionsOperation in experiment
88% In tetrahydrofuran; at 20℃; for 2h; Preparation of 1.13: To a suspension of 1.11 (crude, as of 3.01 mmol, 1.0 eq) in dry tetrahydrofuran (5 mL) was added iV,iV-diethylamme (1.12) (1.56 mL, 15.08 mmol, 5.0 eq) drop wise. The reaction mixture was stirred at room temperature for 2h. Ethyl acetate (20 mL) was added and the mixture was washed with water (20 mL), saturated EPO <DP n="298"/>aqueous sodium bicarbonate (30 mL), IM aqueous hydrochloric acid (20 mL) and brine. The organics were dried over sodium sulfate, filtered and concentrated under reduced pressure to give a red/brown crystalline solid.Yield: 88% over two steps1H NMR (400MHz, CDCl3) delta 8.64 (d, IH), 7.91 (dd, IH), 7.53 (d, IH), 3.56 (q, 2H),3.39 (q, 2H), 1.27 (t, 3H), 1.17 (t, 3H) Mass Spectral Analysis m/z = 257.15 (M+H)+.
In tetrahydrofuran; at 20℃; for 2h; Preparation of 1.13 : To a suspension of 1.11 (crude, as of 3.01 mmol, 1.0 eq) in dry tetrahydrofuran (5 mL) was added N,N-diethylamine (1.12) (1.56 mL, 15.08 mmol, 5.0 eq) drop wise. The reaction mixture was stirred at room temperature for 2h. Ethyl acetate (20 mL) was added and the mixture was washed with water (20 mL), saturated aqueous sodium bicarbonate (30 mL), 1M aqueous hydrochloric acid (20 ML) and brine. The organics were dried over sodium sulfate, filtered and concentrated under reduced pressure to give a RED/BROWN crystalline solid. Yield: 88% over two steps 'H NMR (400MHZ, CDC13) 8 8.64 (d, 1H), 7.91 (dd, 1H), 7.53 (d, 1H), 3.56 (q, 2H), 3. 39 (q, 2H), 1.27 (t, 3H), 1.17 (t, 3H) Mass Spectral Analysis M/Z = 257.15 (M+H) +
  • 3
  • [ 73183-34-3 ]
  • [ 673485-54-6 ]
  • [ 911227-46-8 ]
YieldReaction ConditionsOperation in experiment
52% With potassium acetate In DMF (N,N-dimethyl-formamide); dichloromethane at 80℃; for 10h; 1N Preparation of 1.7; To a solution OF BIS (PINACOLATO) diboron (1.14) (2. 18 g, 8.6 mmol, 1.2 eq) in N, N-DIMETHYLFORMAMIDE (10 mL) at 0°C was added potassium acetate (2.3 g, 23.4 mmol, 3.0 eq), L, L -BIS (diphenylphosphino) ferrocene palladium (II) chloride complex with dichloromethane (171 mg, 0.23 mmol, 0.03 eq). The reaction mixture was heated at 80°C at which point a solution of 1.13 (2.0 g, 7.8 mmol, 1. 0 EQ) IN NN- DIMETHYLFORMAMIDE (10 mL) was added dropwise. The reaction mixture was stirred at 80°C for another lOh. Ethyl acetate (75 ML) and water (50 mL) were added and the two phases were separated. The organic phase was washed with brine (50 mL), dried over sodium sulfate, filtered, and concentrated under reduced pressure to give a dark brown oil, which solidified to needles. The crude product was triturated with hexane. The resulting solid was collected by filtration. Yield: 52 °/0 IH NMR (400MHZ, CDC13) 8 8.92 (d, 1H), 8.14 (dd, 1H), 7.53 (d, 1H), 3.55 (q, 2H), 3.32 (q, 2H), 1.36 (s, 12H), 1.27 (t, 3H), 1.12 (t, 3H)
52% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In N,N-dimethyl-formamide at 0 - 80℃;
  • 4
  • [ 673485-54-6 ]
  • [ 911227-46-8 ]
YieldReaction ConditionsOperation in experiment
52% Stage #1: bis(pinacol)diborane With potassium acetate In N,N-dimethyl-formamide at 0 - 80℃; Stage #2: 2-bromo-pyridine-2-carboxylic acid diethylamide In N,N-dimethyl-formamide at 80℃; for 10h; 1N.1.9 Preparation of 1.7: To a solution of bis(ρinacolato)diboron (1.14) (2.18 g, 8.6 mmol, 1.2 eq) in N,N-dimethylformamide (10 mL) at O0C was added potassium acetate (2.3 g, 23.4 mmol, 3.0 eq), l,r-bis(diphenylphosphino)ferrocene palladium(II) chloride complex with dichloromethane (171 mg, 0.23 mmol, 0.03 eq). The reaction mixture was heated at 8O0C at which point a solution of 1.13 (2.0 g, 7.8 mmol, 1.0 eq) in N,N - dimethylformamide (10 mL) was added dropwise. The reaction mixture was stirred at 8O0C for another 1Oh. Ethyl acetate (75 mL) and water (50 mL) were added and the two phases were separated. The organic phase was washed with brine (50 mL), dried over sodium sulfate, filtered, and concentrated under reduced pressure to give a dark brown oil, which solidified to needles. The crude product was triturated with hexane. The resulting solid was collected by filtration. Yield: 52 %1H NMR (400MHz, CDCl3) 6 8.92 (d, IH), 8.14 (dd, IH), 7.53 (d, IH), 3.55 (q, 2H), 3.32 (q, 2H), 1.36 (s, 12H), 1.27 (t, 3H), 1.12 (t, 3H).
  • 5
  • [ 140-88-5 ]
  • [ 673485-54-6 ]
  • ethyl (E)-3-[5-bromo-2-(diethylcarbamoyl)pyridin-3-yl]-acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate In 1,2-dichloro-ethane at 120℃; for 12h; Inert atmosphere; Schlenk technique;
  • 6
  • [ 5720-07-0 ]
  • [ 673485-54-6 ]
  • [ 1610537-32-0 ]
YieldReaction ConditionsOperation in experiment
94% With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In 1,4-dioxane; water at 100℃; for 12h; Inert atmosphere; Sealed tube;
  • 7
  • [ 673485-54-6 ]
  • C21H24N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver hexafluoroantimonate; copper diacetate / 1,2-dichloro-ethane / 12 h / 120 °C / Inert atmosphere; Schlenk technique 2: tetrakis(triphenylphosphine) palladium(0); caesium carbonate / 1,4-dioxane; water / 12 h / 100 °C / Inert atmosphere; Sealed tube
  • 8
  • [ 673485-54-6 ]
  • C22H30N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver hexafluoroantimonate; copper diacetate / 1,2-dichloro-ethane / 12 h / 120 °C / Inert atmosphere; Schlenk technique 2: tetrakis(triphenylphosphine) palladium(0); 1,5-diphenyl-1,4-pentadiene-3-one; tri-tert-butyl phosphine; N-ethyl-N,N-diisopropylamine / 1,4-dioxane; water / 24 h / 100 °C / Schlenk technique
  • 9
  • [ 673485-54-6 ]
  • C18H24N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver hexafluoroantimonate; copper diacetate / 1,2-dichloro-ethane / 12 h / 120 °C / Inert atmosphere; Schlenk technique 2: triethylamine; bis-triphenylphosphine-palladium(II) chloride / water / 24 h / 100 °C / Schlenk technique
  • 10
  • [ 673485-54-6 ]
  • C15H21BrN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver hexafluoroantimonate; copper diacetate / 1,2-dichloro-ethane / 12 h / 120 °C / Inert atmosphere; Schlenk technique 2: nickel(II) chloride hexahydrate; sodium tetrahydroborate / methanol / 1 h / 0 - 20 °C
  • 11
  • [ 30766-11-1 ]
  • [ 673485-54-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / dichloromethane; N,N-dimethyl-formamide / 4 h / 20 - 40 °C 2: triethylamine / dichloromethane / 0 - 20 °C
  • 12
  • [ 501-65-5 ]
  • [ 673485-54-6 ]
  • [ 1610537-37-5 ]
YieldReaction ConditionsOperation in experiment
92% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 13
  • [ 501-65-5 ]
  • [ 673485-54-6 ]
  • [ 1609562-71-1 ]
  • [ 1610537-37-5 ]
YieldReaction ConditionsOperation in experiment
1: 74% 2: 15% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 14
  • C8H8(2)HBrN2O [ No CAS ]
  • [ 501-65-5 ]
  • [ 673485-54-6 ]
  • [ 1610537-37-5 ]
YieldReaction ConditionsOperation in experiment
17% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate at 120℃; for 0.333333h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 15
  • [ 673-32-5 ]
  • [ 673485-54-6 ]
  • [ 1610537-63-7 ]
YieldReaction ConditionsOperation in experiment
100% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 16
  • [ 5216-31-9 ]
  • [ 673485-54-6 ]
  • [ 1610537-53-5 ]
YieldReaction ConditionsOperation in experiment
85% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 17
  • [ 1820-42-4 ]
  • [ 673485-54-6 ]
  • [ 1610537-54-6 ]
YieldReaction ConditionsOperation in experiment
99% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 18
  • [ 2789-88-0 ]
  • [ 673485-54-6 ]
  • [ 1610537-55-7 ]
YieldReaction ConditionsOperation in experiment
94% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 19
  • [ 61440-86-6 ]
  • [ 673485-54-6 ]
  • [ 1610537-56-8 ]
YieldReaction ConditionsOperation in experiment
51% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 20
  • [ 2132-62-9 ]
  • [ 673485-54-6 ]
  • [ 1610537-58-0 ]
  • [ 1610537-59-1 ]
YieldReaction ConditionsOperation in experiment
1: 36% 2: 62% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 21
  • [ 1942-45-6 ]
  • [ 673485-54-6 ]
  • [ 1610537-60-4 ]
YieldReaction ConditionsOperation in experiment
94% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 22
  • [ 622-76-4 ]
  • [ 673485-54-6 ]
  • [ 1610537-61-5 ]
YieldReaction ConditionsOperation in experiment
98% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; acetic acid at 120℃; for 24h; Schlenk technique; Inert atmosphere; regioselective reaction;
  • 23
  • 5-bromopyridine-2-carboxylic acid, acetic acid salt [ No CAS ]
  • [ 673485-54-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 1 h / Heating / reflux 2: tetrahydrofuran / 2 h / 20 °C
  • 24
  • [ 673485-54-6 ]
  • C23H27N3O2*2ClH [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium acetate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide / 0 - 80 °C 1.2: 10 h / 80 °C 2.1: sodium carbonate; lithium chloride / palladium 10% on activated carbon / 1,2-dimethoxyethane; water / 10 h / Heating / reflux 3.1: hydrogenchloride / 1,4-dioxane; dichloromethane / 10 h / 0 - 20 °C
  • 25
  • [ 673485-54-6 ]
  • [ 911227-47-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium acetate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide / 0 - 80 °C 1.2: 10 h / 80 °C 2.1: sodium carbonate; lithium chloride / palladium 10% on activated carbon / 1,2-dimethoxyethane; water / 10 h / Heating / reflux
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