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[ CAS No. 10472-88-5 ] {[proInfo.proName]}

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Chemical Structure| 10472-88-5
Chemical Structure| 10472-88-5
Structure of 10472-88-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10472-88-5 ]

CAS No. :10472-88-5 MDL No. :MFCD07779528
Formula : C6H4BrFN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HCYDUPDSEDHSQB-UHFFFAOYSA-N
M.W : 235.01 Pubchem ID :292004
Synonyms :

Calculated chemistry of [ 10472-88-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.33
TPSA : 71.84 ?2

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.179 mg/ml ; 0.00076 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0646 mg/ml ; 0.000275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.65 mg/ml ; 0.00277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 10472-88-5 ]

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 [ 10472-88-5 ]

* 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.

  • Downstream synthetic route of [ 10472-88-5 ]
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