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[ CAS No. 1255208-34-4 ] {[proInfo.proName]}

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Chemical Structure| 1255208-34-4
Chemical Structure| 1255208-34-4
Structure of 1255208-34-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1255208-34-4 ]

CAS No. :1255208-34-4 MDL No. :MFCD28962614
Formula : C8H4BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QYTXUNOXSJLDGB-UHFFFAOYSA-N
M.W : 231.02 Pubchem ID :66643914
Synonyms :

Calculated chemistry of [ 1255208-34-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.42
TPSA : 26.3 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.236 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.1 mg/ml ; 0.00474 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0444 mg/ml ; 0.000192 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1255208-34-4 ]

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 [ 1255208-34-4 ]

* 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 [ 1255208-34-4 ]
  • Downstream synthetic route of [ 1255208-34-4 ]

[ 1255208-34-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 183065-69-2 ]
  • [ 1255208-34-4 ]
Reference: [1] Patent: WO2010/129379, 2010, A1, . Location in patent: Page/Page column 93
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