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[ CAS No. 126674-95-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 126674-95-1
Chemical Structure| 126674-95-1
Chemical Structure| 126674-95-1
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Product Details of [ 126674-95-1 ]

CAS No. :126674-95-1 MDL No. :MFCD13175003
Formula : C6H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SFSQKEJNNYYLKZ-UHFFFAOYSA-N
M.W : 156.14 Pubchem ID :45082184
Synonyms :

Calculated chemistry of [ 126674-95-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.94
TPSA : 64.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.29
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 8.49 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 7.51 mg/ml ; 0.0481 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.28
Solubility : 81.2 mg/ml ; 0.52 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 126674-95-1 ]

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 [ 126674-95-1 ]

* 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.

  • Upstream synthesis route of [ 126674-95-1 ]
  • Downstream synthetic route of [ 126674-95-1 ]

[ 126674-95-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 55781-86-7 ]
  • [ 126674-95-1 ]
YieldReaction ConditionsOperation in experiment
80% With water; sodium hydroxide In methanol at 20℃; for 5 h; To a solution of methyl 3-methoxy-1-methyl-1H-pyrazole-5-carboxylate (220.7 mg, 1.30 mmol) obtained in Example 235-B) in methanol (5 mL) was added 1M aqueous sodium hydroxide solution, and the mixture was stirred at room temperature for 5 hr. The reaction mixture was concentrated under reduced pressure, acidified with 1M hydrochloric acid, and extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate to give the title compound (163 mg) as a white solid (yield 80percent). MS (ESI-): [M-H]-155. 1H NMR (300 MHz, DMSO-d6) δ 3.77 (3H, s), 3.92 (3H, s), 6.20 (1H, s), 13.38 (1H, brs).
40% With hydrogenchloride; sodium hydroxide In methanol; di-isopropyl ether; water Reference Example 58
Production of 3-methoxy-1-methyl-1H-pyrazole-5-carboxylic acid
To a solution of methyl 3-methoxy-1-methyl-1H-pyrazole-5-carboxylate (2.01 g, 11.8 mmol) in methanol (15 mL) was added 8N aqueous sodium hydroxide solution (3.00 mL), and the mixture was stirred at room temperature for 18 hr. 6N Hydrochloric acid (4.00 mL) was added to the mixture, and the mixture was concentrated under reduced pressure.
Water was added to the residue, and the precipitate was collected by filtration, washed with water and air-dried.
The precipitate was suspended in diisopropyl ether, and the mixture was stirred at 80° C. for 15 min.
After allowing to cool to room temperature, the precipitate was collected by filtration, washed with diisopropyl ether, and dried under reduced pressure to give the title compound (746 mg, yield 40percent) as a white solid.
1H-NMR (DMSO-d6, 300 MHz) δ 3.77 (3H, s), 3.93 (3H, s), 6.20 (1H, s), 13.37 (1H, br s).
Reference: [1] Patent: EP2530078, 2012, A1, . Location in patent: Page/Page column 209-210
[2] Patent: US2009/137595, 2009, A1,
  • 2
  • [ 52867-42-2 ]
  • [ 126674-95-1 ]
Reference: [1] Patent: EP2530078, 2012, A1,
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