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[ CAS No. 28165-50-6 ] {[proInfo.proName]}

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Chemical Structure| 28165-50-6
Chemical Structure| 28165-50-6
Structure of 28165-50-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28165-50-6 ]

CAS No. :28165-50-6 MDL No. :MFCD08277300
Formula : C6H6BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LOBRHADLNRMHOO-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :15531506
Synonyms :

Calculated chemistry of [ 28165-50-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.57
TPSA : 46.25 ?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 : Yes
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.332 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.486 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.906 mg/ml ; 0.00482 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 28165-50-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 28165-50-6 ]

* 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 [ 28165-50-6 ]
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