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[ CAS No. 139911-27-6 ] {[proInfo.proName]}

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Chemical Structure| 139911-27-6
Chemical Structure| 139911-27-6
Structure of 139911-27-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 139911-27-6 ]

CAS No. :139911-27-6 MDL No. :MFCD01863527
Formula : C7H8BFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JCIJCHSRVPSOML-UHFFFAOYSA-N
M.W : 153.95 Pubchem ID :2774580
Synonyms :

Calculated chemistry of [ 139911-27-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.19
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.75 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 2.8 mg/ml ; 0.0182 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.94
Solubility : 1.77 mg/ml ; 0.0115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 139911-27-6 ]

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 [ 139911-27-6 ]

* 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 [ 139911-27-6 ]
  • Downstream synthetic route of [ 139911-27-6 ]

[ 139911-27-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5419-55-6 ]
  • [ 51437-00-4 ]
  • [ 139911-27-6 ]
Reference: [1] Patent: US6307047, 2001, B1,
  • 2
  • [ 7397-43-5 ]
  • [ 51437-00-4 ]
  • [ 7732-18-5 ]
  • [ 139911-27-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 6, p. 1571 - 1575[2] Angew. Chem., 2017, vol. 129, # 6, p. 1593 - 1597,5
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