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[ CAS No. 5707-44-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 5707-44-8
Chemical Structure| 5707-44-8
Chemical Structure| 5707-44-8
Structure of 5707-44-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5707-44-8 ]

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Alternatived Products of [ 5707-44-8 ]

Product Details of [ 5707-44-8 ]

CAS No. :5707-44-8 MDL No. :MFCD00010236
Formula : C14H14 Boiling Point : -
Linear Structure Formula :H5C2C6H4C6H5 InChI Key :SRQOBNUBCLPPPH-UHFFFAOYSA-N
M.W : 182.26 Pubchem ID :79786
Synonyms :

Calculated chemistry of [ 5707-44-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.65
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 4.72
Log Po/w (WLOGP) : 3.92
Log Po/w (MLOGP) : 5.32
Log Po/w (SILICOS-IT) : 4.41
Consensus Log Po/w : 4.22

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.00653 mg/ml ; 0.0000358 mol/l
Class : Moderately soluble
Log S (Ali) : -4.45
Solubility : 0.00648 mg/ml ; 0.0000356 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000359 mg/ml ; 0.00000197 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.29

Safety of [ 5707-44-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5707-44-8 ]

* 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 [ 5707-44-8 ]
  • Downstream synthetic route of [ 5707-44-8 ]

[ 5707-44-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5707-44-8 ]
  • [ 58743-79-6 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 8, p. 3553 - 3560
  • 2
  • [ 5707-44-8 ]
  • [ 37729-18-3 ]
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2010, vol. 66, # 1-2, p. 234 - 240
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