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[ CAS No. 1041481-59-7 ] {[proInfo.proName]}

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Chemical Structure| 1041481-59-7
Chemical Structure| 1041481-59-7
Structure of 1041481-59-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1041481-59-7 ]

CAS No. :1041481-59-7 MDL No. :MFCD11007930
Formula : C8H5FN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CLNSDURQQKBHKP-UHFFFAOYSA-N
M.W : 180.14 Pubchem ID :22260727
Synonyms :

Calculated chemistry of [ 1041481-59-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.01
TPSA : 65.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.46
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.29 mg/ml ; 0.00714 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.24 mg/ml ; 0.0069 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.493 mg/ml ; 0.00274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 1041481-59-7 ]

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 [ 1041481-59-7 ]

* 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 [ 1041481-59-7 ]

[ 1041481-59-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 186581-53-3 ]
  • [ 1041481-59-7 ]
  • [ 473416-82-9 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; DMF (N,N-dimethyl-formamide); for 0.75h; To 1.65 g of 4-fluoro-1H-indazole-5-carbonitrile obtained by Production example 85, 8 mL of glacial acetic acid, 8 mL of water and 16 mL of concentrated sulfuric acid were added and stirred at 110C for 4 hours. After allowing the reaction solution to cool, 150 mL of ice water was added, and the precipitated carboxylic acid was collected by filtration. Under ice cooling, to a solution of the obtained carboxylic acid in N,N-dimethylformamide 12 mL-tetrahydrofuran 40 mL, a solution containing excess diazomethane in diethyl ether was added, and stirred at this temperature for 45 minutes. After distilling off the solvent under reduced pressure, the residue was dissolved in 100 mL of ethyl acetate, washed successively with saturated aqueous sodium hydrogen carbonate, water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated, to afford 1.98 g of the title compound as bright yellow crystals.1H-NMR ( 400 MHz, DMSO-D6 ) delta 3.87 ( 3H, s ), 7.45 ( 1H, d, J = 8.8 Hz ), 7.82 ( 1H, dd, J = 6.8, 8.8 Hz ), 8.36 ( 1H, s ), 13.70 ( 1H, s )
  • 2
  • [ 473416-81-8 ]
  • [ 1041481-59-7 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; water; acetic acid; at 110.0℃; for 4.0h; To 1.65 g of 4-fluoro-1H-indazole-5-carbonitrile obtained by Production example 85, 8 mL of glacial acetic acid, 8 mL of water and 16 mL of concentrated sulfuric acid were added and stirred at 110C for 4 hours. After allowing the reaction solution to cool, 150 mL of ice water was added, and the precipitated carboxylic acid was collected by filtration. Under ice cooling, to a solution of the obtained carboxylic acid in N,N-dimethylformamide 12 mL-tetrahydrofuran 40 mL, a solution containing excess diazomethane in diethyl ether was added, and stirred at this temperature for 45 minutes. After distilling off the solvent under reduced pressure, the residue was dissolved in 100 mL of ethyl acetate, washed successively with saturated aqueous sodium hydrogen carbonate, water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated, to afford 1.98 g of the title compound as bright yellow crystals.1H-NMR ( 400 MHz, DMSO-D6 ) delta 3.87 ( 3H, s ), 7.45 ( 1H, d, J = 8.8 Hz ), 7.82 ( 1H, dd, J = 6.8, 8.8 Hz ), 8.36 ( 1H, s ), 13.70 ( 1H, s )
  • 3
  • [ 1041481-59-7 ]
  • [ 1041481-60-0 ]
  • [ 1041481-61-1 ]
YieldReaction ConditionsOperation in experiment
49% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20.0℃; for 24.0h; Step 1:400 mg of <strong>[1041481-59-7]4-fluoro-1H-indazole-5-carboxylic acid</strong>, 470 mg of 4-(3-methoxybenzyl)thiosemicarbazide and 468 mg of DAPECI are stirred for 24 hours at RT in 5 ml of DMF. The batch is poured into 1 N hydrochloric acid, and the resultant precipitate is filtered off with suction and dried, giving 410 mg of product [49%, MS-FAB (M+H+)=374.1; Rf (polar method): 1.69 min], which is employed in step 2 without further purification.
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