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[ CAS No. 50995-74-9 ] {[proInfo.proName]}

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Chemical Structure| 50995-74-9
Chemical Structure| 50995-74-9
Structure of 50995-74-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50995-74-9 ]

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Product Details of [ 50995-74-9 ]

CAS No. :50995-74-9 MDL No. :MFCD00068721
Formula : C14H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WHCPTFFIERCDSB-UHFFFAOYSA-N
M.W : 261.27 Pubchem ID :659294
Synonyms :
DEAC;Coumarin D 1421;7-Diethylamino-2-oxo-2H-chromen-3-carboxylic Acid;7-DCCA;7-(Diethylamino)coumarin-3-carboxylic Acid;D 1421
Chemical Name :7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

Calculated chemistry of [ 50995-74-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.29
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.26
TPSA : 70.75 ?2

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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.77
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0813 mg/ml ; 0.000311 mol/l
Class : Soluble
Log S (Ali) : -4.2
Solubility : 0.0164 mg/ml ; 0.0000628 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0323 mg/ml ; 0.000124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.83

Safety of [ 50995-74-9 ]

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 [ 50995-74-9 ]

* 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 [ 50995-74-9 ]

[ 50995-74-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 3337-66-4 ]
  • [ 50995-74-9 ]
  • C22H19I2NO6 [ No CAS ]
  • 2
  • [ 3337-66-4 ]
  • [ 50995-74-9 ]
  • C36H27N3O6 [ No CAS ]
  • 3
  • [ 138907-68-3 ]
  • [ 50995-74-9 ]
  • ethyl 5-(7-(diethylamino)-2-oxo-2H-chromene-3-carboxamido)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With pyridine; trichlorophosphate; General procedure: Intermediate 4 (0.001mol) and 5 (0.001mol) were dissolved in pyridine, phosphorus oxychloride is slowly added dropwise under ice bath conditions, then at 40-60C reacted for 5-8h. Finally, the mixture was poured into 30mL saturated Na2CO3 solution and stirred well. After the mixture was acidified, the saturated CuSO4 solution was used to remove pyridine, which greatly improved the purity and yield of the product. The data for compounds 8I-8VI are provided in the supporting information.
  • 4
  • [ 50995-74-9 ]
  • [ 15001-11-3 ]
  • ethyl 5-(7-(diethylamino)-2-oxo-2H-chromene-3-carboxamido)-1-(p-tolyl)-1H-pyrazole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With pyridine; trichlorophosphate; General procedure: Intermediate 4 (0.001mol) and 5 (0.001mol) were dissolved in pyridine, phosphorus oxychloride is slowly added dropwise under ice bath conditions, then at 40-60C reacted for 5-8h. Finally, the mixture was poured into 30mL saturated Na2CO3 solution and stirred well. After the mixture was acidified, the saturated CuSO4 solution was used to remove pyridine, which greatly improved the purity and yield of the product. The data for compounds 8I-8VI are provided in the supporting information.
  • 5
  • [ 50995-74-9 ]
  • [ 51516-70-2 ]
  • N-(4-cyano-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-7-(diethylamino)-2-oxo-2H-chromene-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With pyridine; trichlorophosphate; General procedure: Intermediate 4 (0.001mol) and 5 (0.001mol) were dissolved in pyridine, phosphorus oxychloride is slowly added dropwise under ice bath conditions, then at 40-60C reacted for 5-8h. Finally, the mixture was poured into 30mL saturated Na2CO3 solution and stirred well. After the mixture was acidified, the saturated CuSO4 solution was used to remove pyridine, which greatly improved the purity and yield of the product. The data for compounds 8I-8VI are provided in the supporting information.
  • 6
  • [ 103646-82-8 ]
  • [ 50995-74-9 ]
  • N-(4-cyano-1-(p-tolyl)-1H-pyrazol-5-yl)-7-(diethylamino)-2-oxo-2H-chromene-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With pyridine; trichlorophosphate; General procedure: Intermediate 4 (0.001mol) and 5 (0.001mol) were dissolved in pyridine, phosphorus oxychloride is slowly added dropwise under ice bath conditions, then at 40?60°C reacted for 5?8h. Finally, the mixture was poured into 30mL saturated Na2CO3 solution and stirred well. After the mixture was acidified, the saturated CuSO4 solution was used to remove pyridine, which greatly improved the purity and yield of the product. The data for compounds 8I-8VI are provided in the supporting information.
  • 7
  • [ 29390-67-8 ]
  • [ 50995-74-9 ]
  • 6-deoxy-6-amino-[3-{7-(diethylamino)coumarine}carboyl]-β-cyclodextrin [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.9% A dimethylformamide solution of 7-(diethylamino)coumarine-3-carboxylic acid (70 mg, 0.27 mmol), dicyclohexylcarbodiimide(110 mg, 0.53 mmol), and 1-hydroxybenzotriazole(72 mg, 0.53 mmol) was stirred at 0 °C for30 min. To the mixture was added 6-deoxy-6-amino-beta-CD(250 mg, 0.22 mmol). The resulting solution was stirredat 0 °C for 5 h and subsequently at room temperature for 3days. After removing insoluble materials by filtration, thefiltrate was concentrated, and poured into acetone (500 mL)to form precipitates. The precipitate containing the productwas purified by column chromatography on high porouspolystylene gel, DIAION HP-20. The eluent with a 30percent methanol aqueous solution was concentrated to give thedesired product as a pale yellow solid (12 mg 3.9percent). Thepurity of the product was checked with TLC, 1H NMR, andelemental analysis.
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