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[ CAS No. 103-36-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 103-36-6
Chemical Structure| 103-36-6
Chemical Structure| 103-36-6
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Product Details of [ 103-36-6 ]

CAS No. :103-36-6 MDL No. :MFCD00009189
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :CH3CHCHCO2C2H5C5H2 InChI Key :-
M.W : 176.21 Pubchem ID :-
Synonyms :
Chemical Name :Ethyl 3-phenylacrylate

Calculated chemistry of [ 103-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.24
TPSA : 26.3 Ų

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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.225 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.11 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.191 mg/ml ; 0.00108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 103-36-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103-36-6 ]

* 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 [ 103-36-6 ]
  • Downstream synthetic route of [ 103-36-6 ]

[ 103-36-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 103-36-6 ]
  • [ 106-44-5 ]
  • [ 40546-94-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 25, p. 4347 - 4360
  • 2
  • [ 103-36-6 ]
  • [ 332-29-6 ]
  • [ 621-79-4 ]
  • [ 77418-77-0 ]
  • [ 587-88-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 1605 - 1607
  • 3
  • [ 103-36-6 ]
  • [ 77472-70-9 ]
Reference: [1] Patent: CN106083685, 2016, A,