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[ CAS No. 4911-54-0 ] {[proInfo.proName]}

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Chemical Structure| 4911-54-0
Chemical Structure| 4911-54-0
Structure of 4911-54-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4911-54-0 ]

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Product Details of [ 4911-54-0 ]

CAS No. :4911-54-0 MDL No. :MFCD00075160
Formula : C8H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RRTBSPBUHUUTHR-UHFFFAOYSA-N
M.W : 142.20 Pubchem ID :3416433
Synonyms :
Chemical Name :Ethyl 4-methylpent-4-enoate

Calculated chemistry of [ 4911-54-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.38
TPSA : 26.3 ?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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.55 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.658 mg/ml ; 0.00463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.49 mg/ml ; 0.0105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 4911-54-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:3272
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4911-54-0 ]

* 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 [ 4911-54-0 ]

[ 4911-54-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 78-79-5 ]
  • [ 3123-97-5 ]
  • [ 6849-18-9 ]
  • [ 4911-54-0 ]
  • [ 39155-12-9 ]
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