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[ CAS No. 5334-40-7 ] {[proInfo.proName]}

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Chemical Structure| 5334-40-7
Chemical Structure| 5334-40-7
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Product Details of [ 5334-40-7 ]

CAS No. :5334-40-7 MDL No. :MFCD00090899
Formula : C4H3N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZMAXXOYJWZZQBK-UHFFFAOYSA-N
M.W : 157.08 Pubchem ID :219739
Synonyms :

Calculated chemistry of [ 5334-40-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.37
TPSA : 111.8 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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.56
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : 0.02
Log Po/w (MLOGP) : -1.78
Log Po/w (SILICOS-IT) : -1.56
Consensus Log Po/w : -0.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.96
Solubility : 17.4 mg/ml ; 0.111 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.52 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.02
Solubility : 166.0 mg/ml ; 1.05 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 5334-40-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5334-40-7 ]

* 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.

  • Upstream synthesis route of [ 5334-40-7 ]
  • Downstream synthetic route of [ 5334-40-7 ]

[ 5334-40-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 77-78-1 ]
  • [ 5334-40-7 ]
  • [ 309740-49-6 ]
YieldReaction ConditionsOperation in experiment
8.62 g With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16 h; Cooling with ice A)
Methyl 1-methyl-4-nitro-1H-pyrazole-5-carboxylate
To a suspension of 4-nitro-1H-pyrazole-3-carboxylic acid (37 g) and potassium carbonate (97.6 g) in DMF (600 mL), dimethyl sulfate (71.2 g) was added dropwise under ice cooling, and the mixture was stirred at room temperature for 16 hours.
The reaction mixture was poured to water, followed by extraction with ethyl acetate.
The extract was dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure.
The residue was purified by silica gel column chromatography (ethyl acetate/petroleum ether) to obtain the title compound (8.62 g).
1H NMR (400 MHz, CDCl3) δ 4.02 (3H, s), 4.03 (3H, s), 8.01 (1H, s).
Reference: [1] Patent: EP3287441, 2018, A1, . Location in patent: Paragraph 0305
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