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[ CAS No. 206873-63-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 206873-63-4
Chemical Structure| 206873-63-4
Structure of 206873-63-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 206873-63-4 ]

CAS No. :206873-63-4 MDL No. :MFCD09837824
Formula : C38H38N4O6 Boiling Point : -
Linear Structure Formula :- InChI Key :LGGHDPFKSSRQNS-UHFFFAOYSA-N
M.W : 646.73 Pubchem ID :148201
Synonyms :
XR9576

Calculated chemistry of [ 206873-63-4 ]

Physicochemical Properties

Num. heavy atoms : 48
Num. arom. heavy atoms : 28
Fraction Csp3 : 0.24
Num. rotatable bonds : 13
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 189.68
TPSA : 111.25 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.44
Log Po/w (XLOGP3) : 6.12
Log Po/w (WLOGP) : 5.46
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 6.31
Consensus Log Po/w : 5.2

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.28
Solubility : 0.000034 mg/ml ; 0.0000000526 mol/l
Class : Poorly soluble
Log S (Ali) : -8.24
Solubility : 0.00000374 mg/ml ; 0.0000000058 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.37
Solubility : 0.0000000003 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.39

Safety of [ 206873-63-4 ]

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 [ 206873-63-4 ]

* 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 [ 206873-63-4 ]

[ 206873-63-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 75-75-2 ]
  • [ 206873-63-4 ]
  • [ 625375-84-0 ]
YieldReaction ConditionsOperation in experiment
91.5% With water In ethanol; acetone at -5 - 55℃; for 3.33333h; Heating / reflux; 1 Quinoline-3-carboxylic acid (2- {4- [2- (6, 7-dimethoxy-3, 4-dihydro-1 H- isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-4, 5-dimethoxy-phenyl)-amide (10.33g, 16mmol) was stirred in a mixture of ethanol (62 ml, 6 volumes) and demineralised water (20.6 ml, 2 volumes) and methanesulphonic acid (3. 38g, 35.2 mmol) was added. The mixture was heated to 55°C to give a clear orange coloured solution and filtered under vacuum through a preheated funnel into a dropping funnel maintained at a about 55 °C. This was followed by a 1: 1 wash of ethanol and demineralised water (2 x 20 ml, 4 volumes) at about 55°C. The combined filtrate and washes were added over about 20 minutes to stirred, refluxing acetone (310 ml, 30 volumes) to give a sticky yellow solid. After refluxing the mixture for a further 1 hour, the yellow suspension was cooled for 2 hours in an ice-bath to about-5°C. The product was collected by filtration, washed with filtered acetone (3 x 50 ml) and pulled dry for about 30 minutes. The pale yellow solid was transferred to an open dish and allowed to dry overnight in a gentle current of air at ambient temperature and humidity to give the title compound. Weight: 13. 86g ; yield: 91.5% theory for hexahydrate. The water content by Karl Fischer was 12.54% (theory for hexahydrate : 11.41%). The ratio of methanesulphonic acid to base by IH NMR was 1.93 : 1 (theory requires 2: 1). The purity by HPLC was 99.7% a/a. Elemental analyses were consistent with C38H38N406. 2CH3SO3H, 12.54% water. Found: C= 50. 35% ; H= 6.15% ; N= 5.85% ; S=6.71%. [C4oH46N4012S2, 12.54% H20 requires C= 50.09% ; H= 6.24% ; N= 5.84% ; S= 6.68%.]
YieldReaction ConditionsOperation in experiment
A compound which is ... Quinoxaline-2-carboxylic acid (2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-4,5-dimethoxy-phenyl)-amide Quinoline-3-carboxylic acid (2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-phenyl)-amide Quinoline-3-carboxylic acid (2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-5-fluoro-phenyl)-amide Quinoline-3-carboxylic acid (2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-4-fluoro-phenyl)-amide Quinoline-3-carboxylic acid (2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-4,5-dimethoxy-phenyl)-amide Quinoline-3-carboxylic acid (6-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-benzo[1,3]dioxol-5-yl)-amide Quinoline-3-carboxylic acid (2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-5-nitro-phenyl)-amide Quinoline-3-carboxylic acid (2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenylcarbamoyl}-4-methyl-phenyl)-amide ...
  • 3
  • [ 849668-91-3 ]
  • [ 84741-86-6 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
75% In dichloromethane at 20℃; for 24h; 4.1.6. General procedures E for the preparation of the amide bonds19-24 General procedure: The aromatic amine (30) (1 eq.) and NEt3 (3 eq.) were dissolvedin CH2Cl2, and the aromatic carbonyl chloride (1.5 eq.) derived fromthe corresponding acid via general procedure Awas added in smallportions. The solution was stirred at room temperature for 24 h,diluted with CH2Cl2, washed with water and saturated aqueoussolution of Na2CO3 (3), dried over MgSO4, and concentrated togive the crude product, which was purified by column chromatographyusing silica gel or recrystallization.
With ammonia; triethylamine In tetrahydrofuran; ethanol at 50℃; 1.E Step E To a solution of compound 7 is added Compound 8 in the presence of tetrahydrofuran, triethylamine; ammonia, and ethanol at 50° C. and allowed to react to form compound 9 (tariquidar). The resultant slurry is cooled to 0° C. and stirred for 1 h. The solid is filtered and washed with hexanes (2×500 mL) and air dried overnight.
  • 4
  • [ 4998-07-6 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / N,N-dimethyl-formamide / 2 h / 83 °C 2: sodium hydrogencarbonate / dichloromethane / 5 h / 0 - 20 °C 3: 10% Pd/C; ammonium formate; hydrogen / methanol / 4 h / Reflux 4: dichloromethane / 24 h / 20 °C
  • 5
  • [ 6480-68-8 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / N,N-dimethyl-formamide / 2 h / 83 °C 2: dichloromethane / 24 h / 20 °C
  • 6
  • [ 29568-78-3 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium hydrogencarbonate / dichloromethane / 5 h / 0 - 20 °C 2: 10% Pd/C; ammonium formate; hydrogen / methanol / 4 h / Reflux 3: dichloromethane / 24 h / 20 °C
  • 7
  • [ 1887131-93-2 ]
  • [ 206873-63-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
90% In tetrahydrofuran; butanone at 80℃; Inert atmosphere; 23 Example 23: 2-(3-(3-((((9H-fluorene-9-yl)methoxy)carbonyl)amino)propaneamido)-4-(((3R,4S,5S,6S)-3,4,5-triacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl) oxy)benzyl)-2-(4-(4,5-dimethoxy-2-(quinoline-3-carboxamido)benzamido)phenethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium 34 A pressure vessel was charged with the brominated stretcher-glucuronide unit intermediate of Example 1 (2, 78 mg, 96 μmol) and anhydrous 2-butanone Was charged to Tariquidar (33, 62 mg, 96 μmol) in tetrahydrofuran (2.9 mL). The reaction vessel was then purged with nitrogen and sealed . The reaction was then stirred and heated to 80 & lt; 0 & gt; C for 4 h, at which time LC / MS was converted to the quaternized product Respectively. The resultant was cooled, condensed under reduced pressure and purified by preparative HPLC to give 34 (123 mg, 90%)
  • 8
  • [ 1745-07-9 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 2.5 h / 70 °C 2: 10% Pd/C; hydrogen / tetrahydrofuran; ethanol / 4 h / 15 - 20 °C / 760.05 Torr 3: thionyl chloride; triethylamine / tetrahydrofuran 4: 10% Pd/C; hydrogen / ethyl acetate 5: triethylamine; ammonia / tetrahydrofuran; ethanol / 50 °C
  • 9
  • [ 5339-26-4 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 2.5 h / 70 °C 2: 10% Pd/C; hydrogen / tetrahydrofuran; ethanol / 4 h / 15 - 20 °C / 760.05 Torr 3: thionyl chloride; triethylamine / tetrahydrofuran 4: 10% Pd/C; hydrogen / ethyl acetate 5: triethylamine; ammonia / tetrahydrofuran; ethanol / 50 °C
  • 10
  • [ 82925-01-7 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 10% Pd/C; hydrogen / tetrahydrofuran; ethanol / 4 h / 15 - 20 °C / 760.05 Torr 2: thionyl chloride; triethylamine / tetrahydrofuran 3: 10% Pd/C; hydrogen / ethyl acetate 4: triethylamine; ammonia / tetrahydrofuran; ethanol / 50 °C
  • 11
  • [ 82925-02-8 ]
  • [ 206873-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride; triethylamine / tetrahydrofuran 2: 10% Pd/C; hydrogen / ethyl acetate 3: triethylamine; ammonia / tetrahydrofuran; ethanol / 50 °C
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