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[ CAS No. 85290-78-4 ] {[proInfo.proName]}

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Chemical Structure| 85290-78-4
Chemical Structure| 85290-78-4
Structure of 85290-78-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 85290-78-4 ]

CAS No. :85290-78-4 MDL No. :MFCD00233457
Formula : C7H10N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HHYVTIKYZUMDIL-UHFFFAOYSA-N
M.W : 154.17 Pubchem ID :227598
Synonyms :
Chemical Name :Ethyl 3-methyl-1H-pyrazole-4-carboxylate

Calculated chemistry of [ 85290-78-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.64
TPSA : 54.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.38 mg/ml ; 0.0349 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 4.18 mg/ml ; 0.0271 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.26 mg/ml ; 0.00817 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 85290-78-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85290-78-4 ]

* 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 [ 85290-78-4 ]

[ 85290-78-4 ] Synthesis Path-Downstream   1~16

  • 1
  • 2-acetyl-3-<i>o</i>-phenetidino-acrylic acid ethyl ester [ No CAS ]
  • [ 85290-78-4 ]
  • 2
  • [ 49836-24-0 ]
  • [ 85290-78-4 ]
  • 3
  • [ 85290-78-4 ]
  • [ 74-88-4 ]
  • [ 85290-77-3 ]
  • [ 85290-76-2 ]
  • 5
  • diazotized 3-amino-5-methyl-1(2)<i>H</i>-pyrazole-3-carboxylic acid ethyl ester [ No CAS ]
  • [ 85290-78-4 ]
  • 6
  • [ 85290-78-4 ]
  • [ 999-97-3 ]
  • [ 509075-01-8 ]
  • 7
  • [ 3724-43-4 ]
  • 3-hydrazono-butyric acid ethyl ester [ No CAS ]
  • [ 85290-78-4 ]
  • 8
  • [ 85290-78-4 ]
  • ethyl (Z)-1-[2-(hydroxyimino)propyl]-3-methyl-1H-pyrazole-4-carboxylate [ No CAS ]
  • 9
  • [ 85290-78-4 ]
  • ethyl (E)-1-[2-(hydroxyimino)propyl]-3-methyl-1H-pyrazole-4-carboxylate [ No CAS ]
  • 10
  • [ 85290-78-4 ]
  • ethyl (Z)-1-[2-(hydroxyimino)propyl]-5-methyl-1H-pyrazole-4-carboxylate [ No CAS ]
  • 11
  • [ 85290-78-4 ]
  • ethyl (E)-1-[2-(hydroxyimino)propyl]-5-methyl-1H-pyrazole-4-carboxylate [ No CAS ]
  • 12
  • [ 85290-78-4 ]
  • ethyl (E)-5-methyl-1-(2-[(trimethylsilyl)oxy]imino}propyl)-1H-pyrazole-4-carboxylate [ No CAS ]
  • 13
  • [ 85290-78-4 ]
  • ethyl (E)-3-methyl-1-(2-[(trimethylsilyl)oxy]imino}propyl)-1H-pyrazole-4-carboxylate [ No CAS ]
  • 14
  • [ 85290-78-4 ]
  • [ 31728-75-3 ]
  • 16
  • [ 109-09-1 ]
  • [ 85290-78-4 ]
  • [ 342023-89-6 ]
YieldReaction ConditionsOperation in experiment
73% With sodium hydride; In N,N-dimethyl-formamide; at 180℃; A mixture of <strong>[85290-78-4]ethyl 3-methyl-1H-pyrazole-4-carboxylate</strong> (7.95 g), 2-chloropyridine (5 ml), sodium hydride (60%, oil, 2.32 g) and N,N-dimethylformamide (150 ml) was stirred overnight at 180 DEG C. The reaction mixture was poured into water and extracted with ethyl acetate. The ethyl acetate layer was washed with saturated brine, dried over anhydrous magnesium sulfate and concentrated. The residue was subjected to silica gel column chromatography to give ethyl 3-methyl-1-(2-pyridyl)-1H-pyrazole-4-carboxylate (8.31 g, yield 73%) as colorless crystals from a fraction eluted with ethyl acetate-hexane (1:9, volume ratio). The crystals were recrystallized from ethyl acetate-hexane. melting point: 79-80 DEG C.
73% With sodium hydride; In DMF (N,N-dimethyl-formamide); at 180℃; A mixture of <strong>[85290-78-4]ethyl 3-methyl-1H-pyrazole-4-carboxylate</strong> (7.59 g), 2-chloropyridine (5 ml), sodium hydride (60%, oily, 2.32 g) and N,N-dimethylformamide (150 ml) was stirred at 180C overnight. The reaction mixture was poured into water, which was extracted with ethyl acetate. The ethyl acetate layer was washed with saturated aqueous sodium chloride solution, dried (MgSO4) and concentrated. The residue was subjected to silica gel column chromatography to obtain ethyl 3-methyl-1-(2-pyridyl)-1H-pyrazole-4-carboxylate (8.31 g, yield 73%) from the fraction eluted with ethyl acetate-hexane (1:9, volume ratio). This was recrystallized from ethyl acetate-hexane. Melting point: 79-80C
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