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[ CAS No. 1071428-43-7 ] {[proInfo.proName]}

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Chemical Structure| 1071428-43-7
Chemical Structure| 1071428-43-7
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Product Details of [ 1071428-43-7 ]

CAS No. :1071428-43-7 MDL No. :MFCD11109405
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLEQLNMKTVTAAL-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :37818684
Synonyms :

Calculated chemistry of [ 1071428-43-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.27
TPSA : 44.12 Ų

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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.05 mg/ml ; 0.00553 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 2.13 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.534 mg/ml ; 0.00281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1071428-43-7 ]

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 [ 1071428-43-7 ]

* 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 [ 1071428-43-7 ]

[ 1071428-43-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 420-37-1 ]
  • [ 192945-49-6 ]
  • [ 1071428-43-7 ]
YieldReaction ConditionsOperation in experiment
84% In ethyl acetate; at 20℃; for 12h;Inert atmosphere; Reference Example 2 methyl 2-methyl-2H-indazole-4-carboxylate To a solution of <strong>[192945-49-6]methyl 1H-indazole-4-carboxylate</strong> (63.0 g, 358 mmol) in ethyl acetate (1.19 L) was added trimethyloxonium tetrafluoroborate (68.8 g, 465 mmol), and the mixture was stirred under nitrogen atmosphere at room temperature for 12 hr. The reaction solution was diluted with ethyl acetate, saturated aqueous sodium hydrogen carbonate solution was added, and the mixture was extracted with ethyl acetate. The extract was dried over anhydrous magnesium sulfate and the solvent was evaporated under reduced pressure. The residue was purified by recrystallization (ethyl acetate/hexane) to give the title compound (57.0 g, yield 84%). 1H-NMR (CDCl3) delta: 3.98 (3H, s), 4.27 (3H, s), 7.34 (1H, dd, J = 8.4, 7.2 Hz), 7.91 (1H, d, J = 6.4 Hz), 7.93 (1H, d, J = 8.4 Hz), 8.42 (1H, s), MS (ESI+): 191 (M+H).
  • 2
  • [ 1071428-43-7 ]
  • [ 1079992-60-1 ]
YieldReaction ConditionsOperation in experiment
90% Stage #1: methyl 2-methyl-2H-indazole-4-carboxylate With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; Inert atmosphere; Stage #2: With water; sodium hydroxide In tetrahydrofuran; diethyl ether 3 Reference Example 3 (2-methyl-2H-indazol-4-yl)methanol To a suspension of lithium aluminum hydride (14.27 g, 421 mmol) in tetrahydrofuran (315 mL) was added a solution of methyl 2-methyl-2H-indazole-4-carboxylate (40.0 g, 210 mmol) in tetrahydrofuran (106 mL) under nitrogen atmosphere at 0°C, and the mixture was stirred at room temperature for 1 hr. The reaction solution was diluted with diethyl ether at 0°C, water (15 mL), 10% aqueous sodium hydroxide solution (15 mL) and water (30 mL) were added and the mixture was stirred until gas generation stopped. The resulting precipitate was collected by filtration, and washed with ethyl acetate. The filtrate was concentrated under reduced pressure and the residue was triturated with ethyl acetate and hexane to give the title compound (30.7 g, yield 90%). 1H-NMR (CDCl3) δ: 1.79 (1H, t, J = 6.0 Hz), 4.23 (3H, s), 4.93 (2H, d, J = 6.0 Hz), 7.01 (1H, d, J = 6.4 Hz), 7.24 (1H, dd, J = 8.8, 6.4 Hz), 7.63 (1H, d, J = 8.8 Hz), 8.07 (1H, s).
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