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[ CAS No. 103-26-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 103-26-4
Chemical Structure| 103-26-4
Chemical Structure| 103-26-4
Structure of 103-26-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103-26-4 ]

CAS No. :103-26-4 MDL No. :MFCD00008458
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CCRCUPLGCSFEDV-BQYQJAHWSA-N
M.W : 162.19 Pubchem ID :637520
Synonyms :
Methyl 3-phenylpropenoate
Chemical Name :Methyl 3-phenyl-2-propenoate

Calculated chemistry of [ 103-26-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.43
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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.348 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.244 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.454 mg/ml ; 0.0028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 103-26-4 ]

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

Application In Synthesis of [ 103-26-4 ]

* 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.

  • Upstream synthesis route of [ 103-26-4 ]
  • Downstream synthetic route of [ 103-26-4 ]

[ 103-26-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 106-44-5 ]
  • [ 103-26-4 ]
  • [ 40546-94-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1957, p. 776,777
  • 2
  • [ 103-26-4 ]
  • [ 22955-77-7 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 33, p. 3470 - 3472
  • 3
  • [ 103-26-4 ]
  • [ 3060-41-1 ]
Reference: [1] Patent: CN107188808, 2017, A,
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