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[ CAS No. 679433-94-4 ]

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3d Animation Molecule Structure of 679433-94-4
Chemical Structure| 679433-94-4
Chemical Structure| 679433-94-4
Structure of 679433-94-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 679433-94-4 ]

CAS No. :679433-94-4 MDL No. :MFCD18447885
Formula : C9H5BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :VRNWNPVURSCXKC-UHFFFAOYSA-N
M.W :226.05 Pubchem ID :68756009
Synonyms :

Calculated chemistry of [ 679433-94-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.4
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0474 mg/ml ; 0.000209 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.341 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00327 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 679433-94-4 ]

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 [ 679433-94-4 ]

* 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 [ 679433-94-4 ]
  • Downstream synthetic route of [ 679433-94-4 ]

[ 679433-94-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 90721-35-0 ]
  • [ 679433-94-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 715 - 734
[2] Patent: WO2010/91310, 2010, A1, . Location in patent: Page/Page column 169
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5521 - 5527
  • 2
  • [ 34784-04-8 ]
  • [ 679433-94-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 715 - 734
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5521 - 5527
  • 3
  • [ 63927-23-1 ]
  • [ 679433-94-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 715 - 734
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5521 - 5527
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