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[ CAS No. 886762-70-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 886762-70-5
Chemical Structure| 886762-70-5
Chemical Structure| 886762-70-5
Structure of 886762-70-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886762-70-5 ]

CAS No. :886762-70-5 MDL No. :MFCD07368788
Formula : C6H3BrFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VFPAOFBPEYCAAZ-UHFFFAOYSA-N
M.W : 220.00 Pubchem ID :2783152
Synonyms :

Calculated chemistry of [ 886762-70-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.92
TPSA : 45.82 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.159 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.156 mg/ml ; 0.000709 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.266 mg/ml ; 0.00121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 886762-70-5 ]

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 [ 886762-70-5 ]

* 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 [ 886762-70-5 ]
  • Downstream synthetic route of [ 886762-70-5 ]

[ 886762-70-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 65896-11-9 ]
  • [ 886762-70-5 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 5, p. 1051 - 1054
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 6, p. 1858 - 1860
[3] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 8, p. 2609 - 2613
  • 2
  • [ 7632-04-4 ]
  • [ 65896-11-9 ]
  • [ 886762-70-5 ]
Reference: [1] Patent: US2007/15744, 2007, A1, . Location in patent: Page/Page column 64-65
  • 3
  • [ 886762-70-5 ]
  • [ 1000339-52-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 9, p. 708 - 713
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