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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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Quality Control of [ 85290-78-4 ]

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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   1~11

  • 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 ]
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