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[ CAS No. 137045-30-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 137045-30-8
Chemical Structure| 137045-30-8
Chemical Structure| 137045-30-8
Structure of 137045-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 137045-30-8 ]

CAS No. :137045-30-8 MDL No. :MFCD07779362
Formula : C13H9FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PFKITESTTSWHMP-UHFFFAOYSA-N
M.W : 216.21 Pubchem ID :16217493
Synonyms :

Calculated chemistry of [ 137045-30-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.8
TPSA : 37.3 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) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 3.55
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0542 mg/ml ; 0.000251 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0514 mg/ml ; 0.000238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00577 mg/ml ; 0.0000267 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 137045-30-8 ]

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

Application In Synthesis of [ 137045-30-8 ]

* 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 [ 137045-30-8 ]
  • Downstream synthetic route of [ 137045-30-8 ]

[ 137045-30-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 124-38-9 ]
  • [ 41604-19-7 ]
  • [ 137045-30-8 ]
Reference: [1] Patent: WO2008/152149, 2008, A1, . Location in patent: Page/Page column 37-38; 79
  • 2
  • [ 124-38-9 ]
  • [ 41604-19-7 ]
  • [ 584-08-7 ]
  • [ 137045-30-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 43, p. 13426 - 13430[2] Angew. Chem., 2017, vol. 129, p. 13611 - 13615,5
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