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[ CAS No. 402-10-8 ] {[proInfo.proName]}

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Chemical Structure| 402-10-8
Chemical Structure| 402-10-8
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Product Details of [ 402-10-8 ]

CAS No. :402-10-8 MDL No. :MFCD03789249
Formula : C8H6BrF3O Boiling Point : -
Linear Structure Formula :- InChI Key :OWUAHASLKZBQTD-UHFFFAOYSA-N
M.W : 255.03 Pubchem ID :2757033
Synonyms :

Calculated chemistry of [ 402-10-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.64
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 4.63
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 3.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0389 mg/ml ; 0.000152 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.115 mg/ml ; 0.000451 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0138 mg/ml ; 0.000054 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.48

Safety of [ 402-10-8 ]

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 [ 402-10-8 ]

* 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 [ 402-10-8 ]
  • Downstream synthetic route of [ 402-10-8 ]

[ 402-10-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 124-38-9 ]
  • [ 402-10-8 ]
  • [ 1068-55-9 ]
  • [ 4864-01-1 ]
  • [ 79-31-2 ]
Reference: [1] Patent: US2007/88070, 2007, A1, . Location in patent: Page/Page column 17
  • 2
  • [ 402-10-8 ]
  • [ 349-65-5 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3011,3012
  • 3
  • [ 402-52-8 ]
  • [ 402-10-8 ]
Reference: [1] Organometallics, 2018, vol. 37, # 19, p. 3243 - 3247
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 727 - 739
[3] Tetrahedron, 2007, vol. 63, # 41, p. 10127 - 10132
  • 4
  • [ 402-45-9 ]
  • [ 402-10-8 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 41, p. 10127 - 10132
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 727 - 739
[3] Organometallics, 2018, vol. 37, # 19, p. 3243 - 3247
  • 5
  • [ 349-65-5 ]
  • [ 402-10-8 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3011,3012
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