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[ CAS No. 6963-62-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6963-62-8
Chemical Structure| 6963-62-8
Chemical Structure| 6963-62-8
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Product Details of [ 6963-62-8 ]

CAS No. :6963-62-8 MDL No. :MFCD01927509
Formula : C12H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BQUUXGPEWAUSLS-UHFFFAOYSA-N
M.W : 216.24 Pubchem ID :244544
Synonyms :

Calculated chemistry of [ 6963-62-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.11
TPSA : 54.98 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.253 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.141 mg/ml ; 0.000652 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0124 mg/ml ; 0.0000574 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 6963-62-8 ]

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 [ 6963-62-8 ]

* 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 [ 6963-62-8 ]
  • Downstream synthetic route of [ 6963-62-8 ]

[ 6963-62-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 5292-53-5 ]
  • [ 6963-62-8 ]
YieldReaction ConditionsOperation in experiment
96% at 80℃; for 0.25 h; Microwave irradiation General procedure: In a 10mL microwave glass vial containing EtOH (1mL), was added pyrazoline 6 (0.1mmol) followed by Cs2CO3 (16.5mg, 0.05mmol, 0.5 equiv) and the resulting mixture was subjected to microwave irradiation for 10–15minat 80°C until the completion of reaction (monitored by TLC). After removal of EtOH in vacuo, the residue was treated with water (10mL) and the aqueous layer was extracted with EtOAc (2×10mL). The combined organic layer was dried over anhydrous Na2SO4, filtered and the filtrate was then concentrated in vacuo. The residue was recrystallized from EtOAc/hexane (1:1) to obtain pure 5 in quantitative yields.
Reference: [1] Tetrahedron, 2018, vol. 74, # 22, p. 2716 - 2724
  • 2
  • [ 2725-60-2 ]
  • [ 5292-53-5 ]
  • [ 6963-62-8 ]
YieldReaction ConditionsOperation in experiment
70% at 0℃; for 4 h; General procedure: To a stirred solution of arylidenemalonate 4 (0.5 mmol) and a -diazo- b -ketosulfone 2 (143 mg, 0.6 mmol, 1.2 equiv) in dry EtOH(5 mL) was added Cs2CO3 (245 mg, 0.75 mmol, 1.5 equiv) at 0C andthe resulting mixture was stirred until the reaction was complete(monitored by TLC). Then the reaction mixture was concentrated invacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to affordpure pyrazole carboxylate 5.
Reference: [1] Tetrahedron, 2018, vol. 74, # 22, p. 2716 - 2724
  • 3
  • [ 2725-60-2 ]
  • [ 620-80-4 ]
  • [ 6963-62-8 ]
YieldReaction ConditionsOperation in experiment
70% at 0℃; for 1.5 h; General procedure: To a stirred solution of 7 (0.5mmol, 1 equiv) and α-diazo-β-ketosulfone 2 (143mg, 0.6mmol, 1.2 equiv) in dry EtOH (5mL) was added NaOEt (51mg, 0.75mmol, 1.5 equiv) at 0°C and the resulting mixture was stirred at the same temperature until the reaction was complete (monitored by TLC). Then the reaction mixture was concentrated in vacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to afford pure 3, 5 or 8.
Reference: [1] Tetrahedron, 2018, vol. 74, # 22, p. 2716 - 2724
  • 4
  • [ 2725-60-2 ]
  • [ 5292-53-5 ]
  • [ 6963-62-8 ]
YieldReaction ConditionsOperation in experiment
35% at 0℃; for 1 h; General procedure: To a stirred solution of arylidenemalonate 4 (0.5 mmol) and a -diazo- b -ketosulfone 2 (143 mg, 0.6 mmol, 1.2 equiv) in dry EtOH(5 mL) was added Cs2CO3 (245 mg, 0.75 mmol, 1.5 equiv) at 0C andthe resulting mixture was stirred until the reaction was complete(monitored by TLC). Then the reaction mixture was concentrated invacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to affordpure pyrazole carboxylate 5.
18% at 0℃; for 5 h; General procedure: To a stirred solution of arylidenemalonate 4 (0.5 mmol) and a -diazo- b -ketosulfone 2 (143 mg, 0.6 mmol, 1.2 equiv) in dry EtOH(5 mL) was added Cs2CO3 (245 mg, 0.75 mmol, 1.5 equiv) at 0C andthe resulting mixture was stirred until the reaction was complete(monitored by TLC). Then the reaction mixture was concentrated invacuo and the crude residue was directly subjected to silica gel column chromatography (pet ether/ethyl acetate: 8/2) to affordpure pyrazole carboxylate 5.
Reference: [1] Tetrahedron, 2018, vol. 74, # 22, p. 2716 - 2724
[2] Tetrahedron, 2018, vol. 74, # 22, p. 2716 - 2724
  • 5
  • [ 623-73-4 ]
  • [ 98-86-2 ]
  • [ 6963-62-8 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 23, p. 7555 - 7560
  • 6
  • [ 126580-13-0 ]
  • [ 6963-62-8 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 13, p. 4144 - 4153
  • 7
  • [ 623-73-4 ]
  • [ 102-96-5 ]
  • [ 6963-62-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 21, p. 4352 - 4354
[2] Journal of the American Chemical Society, 1919, vol. 41, p. 1097
[3] Journal of the American Chemical Society, 1919, vol. 41, p. 1097
[4] Journal of the American Chemical Society, 1919, vol. 41, p. 1097
  • 8
  • [ 27262-63-1 ]
  • [ 6963-62-8 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 13, p. 4144 - 4153
  • 9
  • [ 98-86-2 ]
  • [ 6963-62-8 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 13, p. 4144 - 4153
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