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[ CAS No. 531-81-7 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 531-81-7
Chemical Structure| 531-81-7
Structure of 531-81-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 531-81-7 ]

CAS No. :531-81-7 MDL No. :MFCD00006852
Formula : C10H6O4 Boiling Point : -
Linear Structure Formula :HOOCC9H5O(O) InChI Key :ACMLKANOGIVEPB-UHFFFAOYSA-N
M.W : 190.15 Pubchem ID :10752
Synonyms :
Chemical Name :2-Oxo-2H-chromene-3-carboxylic acid

Calculated chemistry of [ 531-81-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.44
TPSA : 67.51 ?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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.258 mg/ml ; 0.00136 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.106 mg/ml ; 0.00056 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.196 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 531-81-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 531-81-7 ]

* 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 [ 531-81-7 ]

[ 531-81-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 941-91-3 ]
  • [ 531-81-7 ]
  • 1-methyl-3-(2-oxo-2H-chromen-3-yl)quinolin-2(1H)-one [ No CAS ]
  • 2
  • [ 138907-68-3 ]
  • [ 531-81-7 ]
  • ethyl 1-(4-fluorophenyl)-5-(2-oxo-2H-chromene-3-carboxamido)-1H-pyrazole-4 carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% 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.
  • 3
  • [ 531-81-7 ]
  • [ 15001-11-3 ]
  • ethyl 5-(2-oxo-2H-chromene-3-carboxamido)-1-(p-tolyl)-1H-pyrazole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% 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
  • [ 531-81-7 ]
  • [ 51516-70-2 ]
  • N-(4-cyano-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-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.
  • 5
  • [ 531-81-7 ]
  • [ 103646-82-8 ]
  • N-(4-cyano-1-(p-tolyl)-1H-pyrazol-5-yl)-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.
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