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[ CAS No. 5441-51-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5441-51-0
Chemical Structure| 5441-51-0
Structure of 5441-51-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5441-51-0 ]

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Product Details of [ 5441-51-0 ]

CAS No. :5441-51-0 MDL No. :MFCD00001644
Formula : C8H14O Boiling Point : No data available
Linear Structure Formula :- InChI Key :OKSDJGWHKXFVME-UHFFFAOYSA-N
M.W : 126.20 Pubchem ID :79506
Synonyms :

Calculated chemistry of [ 5441-51-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.66
TPSA : 17.07 ?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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.16 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 1.58 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.4 mg/ml ; 0.0111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 5441-51-0 ]

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

Application In Synthesis of [ 5441-51-0 ]

* 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 [ 5441-51-0 ]

[ 5441-51-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 6296-99-7 ]
  • [ 5441-51-0 ]
  • [ 111205-39-1 ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; In toluene; A mixture of 12.6 g of 4-ethylcyclohexanone, 17.0 g of <strong>[6296-99-7]diethyl aminomethylenemalonate</strong>, and 950 mg of p-toluenesulfonic acid in 170 ml of toluene is heated at reflux for 48 hours with a water separator, under nitrogen atmosphere. The solvent is removed under nitrogen atmosphere and under vacuum, and the residue purified by flash column chromatography on a silica gel column eluted with methylene chloride. The desired product, diethyl N-(4-ethylcyclohexen-1-yl)-aminomethylenemalonate is obtained as an oil.
With toluene-4-sulfonic acid; In toluene; A mixture of 12.6 g of 4-ethylcyclohexanone, 17.0 g of <strong>[6296-99-7]diethyl aminomethylenemalonate</strong>, and 950 mg of p-toluenesulfonic acid in 170 ml of toluene is heated at reflux for 48 hours with a water separator, under nitrogen atmosphere. The solvent is removed under nitrogen atmosphere and under vacuum, and the residue purified by flash column chromatooraphy on a silica qel column eluted with methylene chloride. The desired product, diethyl N-(4-ethylcyclohexen-1-yl)-aminomethylenemalonate is obtained as an oil.
  • 2
  • [ 14447-15-5 ]
  • [ 5441-51-0 ]
  • 2-amino-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid propyl ester [ No CAS ]
  • 3
  • [ 14447-15-5 ]
  • [ 5441-51-0 ]
  • 2-(3-cyclopentylpropanamido)-6-ethyl-4,5,6,7-tetrahydro-benzo-[b]thiophene-3-carboxylic acid propyl ester [ No CAS ]
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