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[ CAS No. 84973-05-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84973-05-7
Chemical Structure| 84973-05-7
Chemical Structure| 84973-05-7
Structure of 84973-05-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84973-05-7 ]

CAS No. :84973-05-7 MDL No. :MFCD18253966
Formula : C9H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :AULIHGFJRSSSKE-UHFFFAOYSA-N
M.W : 242.50 Pubchem ID :14555933
Synonyms :

Calculated chemistry of [ 84973-05-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.45
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.0131 mg/ml ; 0.0000542 mol/l
Class : Moderately soluble
Log S (Ali) : -3.62
Solubility : 0.0582 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00162 mg/ml ; 0.00000668 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.42

Safety of [ 84973-05-7 ]

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

Application In Synthesis of [ 84973-05-7 ]

* 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 [ 84973-05-7 ]

[ 84973-05-7 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 84973-05-7 ]
  • copper(l) cyanide [ No CAS ]
  • [ 1431869-27-0 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide at 150℃; 9.A Step A: 7-chloroquinoline-3-carbonitrile Step A: 7-chloroquinoline-3-carbonitrile: To a flask containing a stir bar was added 3-bromo-7- chloroquinoline (1.0 g, 4.1 mmol), CuCN (0.55 g, 6.2 mmol) followed by addition of DMF (25 mL). The resulting mixture was then heated to 150 °C overnight. When the reaction was complete as evidenced by LC analyisis, the reaction flask was taken out of the oil bath and cooled to RT. To the reaction mixture was then poured DCM (20 mL) and a precipitate formed immediately, which was filtered. The filtrated was washed with aq. NH4CI, dried over sodium sulfate, and purified by flash chromatography. LC-MS (IE, m/z) 189 [M + 1]+.
  • 2
  • [ 84973-05-7 ]
  • [ 1431869-51-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: N,N-dimethyl-formamide / 150 °C 2: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; caesium carbonate / 1,4-dioxane / 100 °C / Inert atmosphere 3: trifluoroacetic acid / 0.33 h / 20 °C 4: ethanol / 2 h / 140 °C / Microwave irradiation
  • 3
  • [ 84973-05-7 ]
  • [ 1431869-28-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 150 °C 2: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; caesium carbonate / 1,4-dioxane / 100 °C / Inert atmosphere
  • 4
  • [ 84973-05-7 ]
  • [ 1431869-26-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 150 °C 2: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; caesium carbonate / 1,4-dioxane / 100 °C / Inert atmosphere 3: trifluoroacetic acid / 0.33 h / 20 °C
  • 5
  • [ 84973-05-7 ]
  • 2-methyl-2-[4-(3-methyl-2-oxo-8-(7-chloroquinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinoline-1-yl)phenyl]propionitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,2-dimethoxyethane / 2 h / 80 °C 2: bis-triphenylphosphine-palladium(II) chloride; potassium hydrogencarbonate / N,N-dimethyl-formamide; water / 2 h / 95 °C
  • 6
  • [ 84973-05-7 ]
  • 2-methyl-2-[4-(3-methyl-7-chloro-2-oxo-8-quinolin-3-yl-2,3-dihydroimidazo[4,5-c]quinoline-1-yl)phenyl]propionitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,2-dimethoxyethane / 2 h / 80 °C 2: bis-triphenylphosphine-palladium(II) chloride; potassium hydrogencarbonate / N,N-dimethyl-formamide; water / 2 h / 85 °C
  • 7
  • [ 84973-05-7 ]
  • 2-methyl-2-[4-(3-(trideuteromethyl)-2-oxo-8-(7-chloroquinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl)phenyl]propionitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,2-dimethoxyethane / 2 h / 80 °C 2: bis-triphenylphosphine-palladium(II) chloride; potassium hydrogencarbonate / N,N-dimethyl-formamide; water / 2 h / 85 °C
  • 8
  • [ 84973-05-7 ]
  • [ 73183-34-3 ]
  • C15H17BClNO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,2-dimethoxyethane at 80℃; for 2h; Intermediate 11 7-chloroquinoline-3-pentanoylboronic acid 7-Chloro-3-bromoquinoline (3.58 mmol), divaleryl diboron (4.62 mmol)1,1'-bis(diphenylphosphino)ferrocene-palladium dichloride (0.39 mmol)And potassium acetate (7.7 mmol) was dissolved in 16 ml of ethylene glycol dimethyl ether, heated to 80 ° C, stirred for 2 hours, filtered, added with water and EA extraction, concentrated under reduced pressure, flash silica gel column chromatography to afford intermediate 11.
  • 9
  • [ 86-99-7 ]
  • [ 84973-05-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: acetic acid; nitric acid / 125 °C 2.1: trichlorophosphate / 115 °C 3.1: toluene-4-sulfonic acid hydrazide / chloroform / 24 h / 20 °C 3.2: 1 h / 80 °C 4.1: stannous chloride dihydrate / methanol / 100 °C 5.1: copper(ll) bromide; isopentyl nitrite / ethylene dibromide / 3 h / 70 °C
Multi-step reaction with 5 steps 1.1: acetic acid; nitric acid / 125 °C 2.1: trichlorophosphate / 115 °C 3.1: toluene-4-sulfonic acid hydrazide / chloroform / 24 h / 20 °C 3.2: 1 h / 80 °C 4.1: tin(II) chloride dihdyrate / methanol / 100 °C 5.1: copper(ll) bromide; tert.-butylnitrite / ethylene dibromide / 3 h / 70 °C
  • 10
  • [ 5350-50-5 ]
  • [ 84973-05-7 ]
  • 11
  • [ 22931-74-4 ]
  • [ 84973-05-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: toluene-4-sulfonic acid hydrazide / chloroform / 24 h / 20 °C 1.2: 1 h / 80 °C 2.1: stannous chloride dihydrate / methanol / 100 °C 3.1: copper(ll) bromide; isopentyl nitrite / ethylene dibromide / 3 h / 70 °C
Multi-step reaction with 3 steps 1.1: toluene-4-sulfonic acid hydrazide / chloroform / 24 h / 20 °C 1.2: 1 h / 80 °C 2.1: tin(II) chloride dihdyrate / methanol / 100 °C 3.1: copper(ll) bromide; tert.-butylnitrite / ethylene dibromide / 3 h / 70 °C
  • 12
  • 7-chloro-3-nitroquinoline [ No CAS ]
  • [ 84973-05-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: stannous chloride dihydrate / methanol / 100 °C 2: copper(ll) bromide; isopentyl nitrite / ethylene dibromide / 3 h / 70 °C
Multi-step reaction with 2 steps 1: tin(II) chloride dihdyrate / methanol / 100 °C 2: copper(ll) bromide; tert.-butylnitrite / ethylene dibromide / 3 h / 70 °C
  • 13
  • 3-amino-7-chloroquinoline [ No CAS ]
  • [ 84973-05-7 ]
YieldReaction ConditionsOperation in experiment
With copper(ll) bromide; isopentyl nitrite In ethylene dibromide at 70℃; for 3h; 216 Example 30[00625] Synthesis of 4-((4'-chloro-3'-(trifluoromethoxy)-[l,l,-biphenyl]-4-yl)thio)-lH-l,2,3-triazole-5-carboxylic acid (30) General procedure: A mixture of isoamyl nitrite (4 mL, 30 mmol), copper (II) chloride (3.22 g, 24 mmol) and 4-bromo-2-(trifluoromethoxy)aniline (Compound 30A) (5.1 g, 20 mmol) in acetonitrile (80 mL) was heated at 70 °C for 3 hours. The mixture was poured into an aqueous HC1 solution (0.5 M, 50 mL) and extracted with ethyl acetate (50 mL x 2). The combined extracts were washed with water (50 mL x 4) and brine (50 mL), dried over anhydrous sodium sulfate, filtered, and concentrated. The residue was purified with flash column chromatography on silica gel (petroleum ether) to afford Compound 30B. LC-MS (ESI) m/z: non-ionizable compound under routine conditions used. ‘H-NIVIR (DMSO-d6, 400 IVII{z): 5 (ppm) 7.33-7.3 5 (m, 1H), 7.37-7.40 (m, 1H), 7.48 (t, J= 1.6 Hz, 1H).
With tert.-butylnitrite; copper(ll) bromide In ethylene dibromide at 70℃; for 3h; 216 Synthesis of 4-((4'-chloro-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)thio)-1H- 1,2,3-triazole-5-carboxylic acid (30) General procedure: A mixture of isoamyl nitrite (4 mL, 30 mmol), copper (II) chloride (3.22 g, 24 mmol) and 4-bromo-2-(trifluoromethoxy)aniline (Compound 30A) (5.1 g, 20 mmol) in acetonitrile (80 mL) was heated at 70 oC for 3 hours. The mixture was poured into an aqueous HCl solution (0.5 M, 50 mL) and extracted with ethyl acetate (50 mL x 2). The combined extracts were washed with water (50 mL x 4) and brine (50 mL), dried over anhydrous sodium sulfate, filtered, and concentrated. The residue was purified with flash column chromatography on silica gel (petroleum ether) to afford Compound 30B. LC-MS (ESI) m/z: non-ionizable compound under routine conditions used.1H-NMR (DMSO-d6, 400 MHz): d (ppm) 7.33-7.35 (m, 1H), 7.37-7.40 (m, 1H), 7.48 (t, J = 1.6 Hz, 1H).
  • 16
  • [ 84973-05-7 ]
  • 5-(((7-chloroquinolin-3-yl)thio)methyl)-1,4-dihydropyrazine-2,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct; lithium hexamethyldisilazane / toluene / 2 h / 110 °C 2: Cs2CO3; caesium fluoride / N,N-dimethyl-formamide / 1.5 h / 50 °C 3: chloro-trimethyl-silane; sodium iodide / acetonitrile / 1 h / 60 °C
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