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[ CAS No. 137654-21-8 ] {[proInfo.proName]}

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Chemical Structure| 137654-21-8
Chemical Structure| 137654-21-8
Structure of 137654-21-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 137654-21-8 ]

CAS No. :137654-21-8 MDL No. :MFCD00671764
Formula : C8H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XLNQGZLCGVLNMF-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :2737360
Synonyms :

Calculated chemistry of [ 137654-21-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.85
TPSA : 46.53 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.98 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 7.63 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.14 mg/ml ; 0.00673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 137654-21-8 ]

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 [ 137654-21-8 ]

* 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 [ 137654-21-8 ]
  • Downstream synthetic route of [ 137654-21-8 ]

[ 137654-21-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 94088-46-7 ]
  • [ 137654-21-8 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 15, p. 4520 - 4522
[2] Organic Letters, 1999, vol. 1, # 9, p. 1491 - 1494
[3] Journal of Organic Chemistry, 2000, vol. 65, # 12, p. 3738 - 3753
  • 2
  • [ 146137-74-8 ]
  • [ 137654-21-8 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 12, p. 3738 - 3753
[2] Organic Letters, 1999, vol. 1, # 9, p. 1491 - 1494
  • 3
  • [ 137654-21-8 ]
  • [ 146137-74-8 ]
Reference: [1] Patent: WO2014/52365, 2014, A1,
  • 4
  • [ 137654-21-8 ]
  • [ 911826-36-3 ]
Reference: [1] Patent: US2008/119496, 2008, A1,
[2] Patent: WO2008/60301, 2008, A1,
  • 5
  • [ 137654-21-8 ]
  • [ 500912-18-5 ]
Reference: [1] Patent: WO2014/52365, 2014, A1,
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