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[ CAS No. 3920-50-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3920-50-1
Chemical Structure| 3920-50-1
Chemical Structure| 3920-50-1
Structure of 3920-50-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3920-50-1 ]

CAS No. :3920-50-1 MDL No. :MFCD00129925
Formula : C4H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ICFGFAUMBISMLR-UHFFFAOYSA-N
M.W : 96.09 Pubchem ID :12218383
Synonyms :

Calculated chemistry of [ 3920-50-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.98
TPSA : 45.75 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : -1.04
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 0.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.9
Solubility : 12.0 mg/ml ; 0.125 mol/l
Class : Very soluble
Log S (Ali) : -0.52
Solubility : 28.9 mg/ml ; 0.3 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.1
Solubility : 7.69 mg/ml ; 0.08 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3920-50-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3920-50-1 ]

* 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 [ 3920-50-1 ]
  • Downstream synthetic route of [ 3920-50-1 ]

[ 3920-50-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 111573-59-2 ]
  • [ 3920-50-1 ]
YieldReaction ConditionsOperation in experiment
643 g With formic acid In water at 0 - 25℃; for 12 h; Large scale 2.3 kg of formic acid at 0-15 degrees Celsius was slowly added dropwise to 13.8 kg of Compound 3 in 15 L of water.Subsequently, the reaction mixture was magnetically stirred at 25 ° C for 12 hours,After the reaction was light yellow solid precipitation,Filter the 10 L water and wash the filter cake to obtain 643 g yellow solid compound 4.
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 15, p. 5890 - 5893
[2] Chinese Journal of Catalysis, 2016, vol. 37, # 9, p. 1446 - 1450
[3] European Journal of Medicinal Chemistry, 1993, vol. 28, # 2, p. 129 - 140
[4] Patent: CN107235982, 2017, A, . Location in patent: Paragraph 0008
  • 2
  • [ 23585-49-1 ]
  • [ 3920-50-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3614 - 3622
  • 3
  • [ 186581-53-3 ]
  • [ 624-67-9 ]
  • [ 3920-50-1 ]
Reference: [1] Chemische Berichte, 1941, vol. 74, p. 1680,1685
[2] Justus Liebigs Annalen der Chemie, 1954, vol. 585, p. 115,120
  • 4
  • [ 591-50-4 ]
  • [ 3920-50-1 ]
  • [ 40261-59-4 ]
YieldReaction ConditionsOperation in experiment
46% With copper(l) iodide; 8-Hydroxyquinoline-N-oxide; caesium carbonate In dimethyl sulfoxide at 90℃; for 48 h; Inert atmosphere A flask was charged with CuI (79 mg, 0.42 mmol), 8-hydroxyquinoline-N-oxide (134 mg, 0.83 mmol), Cs2CO3 (2.713 g, 8.33 mmol), 1H-pyrazole-3-carbaldehyde 42 (400 mg, 4.16 mmol). The flask was evacuated and backfilled with argon. Iodobenzene (0.70 mL, 6.24 mmol) and DMSO (5 mL) were added to the flask under argon atmosphere. After stirring at 90 °C for 48 h, the mixture was diluted with water, and extracted with ethyl acetate (3 x 30 mL). The combined organic phases were washed with brine, dried with Na2SO4, filtered, concentrated and purified by silica gel chromatography to afford 68b as a pale yellow solid (329 mg, 46 percent).
Reference: [1] European Journal of Medicinal Chemistry, 2014, vol. 86, p. 639 - 652
  • 5
  • [ 3920-50-1 ]
  • [ 74-88-4 ]
  • [ 27258-32-8 ]
YieldReaction ConditionsOperation in experiment
51.4% With potassium carbonate In N,N-dimethyl-formamide at 20℃; Add 1H-pyrazole-3-carbaldehyde (4.02 g, 41.8 mmol) to a 100 mL two-necked flask.Potassium carbonate (11.5 g, 83.2 mmol) and N,N-dimethylformamide (35 mL),Methyl iodide (3.89 mL, 62.5 mmol) was then added and stirred at room temperature overnight.Add water, extract with ethyl acetate (40 mL×6),The organic phase was washed with water (80 mL) and brine (EtOAc)Filter by suction, spin dry, and the residue was purified by silica gel column chromatography(petroleum ether/ethyl acetate (v/v) = 10/1),A pale yellow oil (2.37 g, 51.4percent) was obtained.
Reference: [1] Patent: CN108690016, 2018, A, . Location in patent: Paragraph 0420; 0422; 0423
  • 6
  • [ 67-56-1 ]
  • [ 3920-50-1 ]
  • [ 111573-59-2 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 15, p. 3287 - 3295
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