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[ CAS No. 22721-18-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22721-18-2
Chemical Structure| 22721-18-2
Chemical Structure| 22721-18-2
Structure of 22721-18-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22721-18-2 ]

CAS No. :22721-18-2 MDL No. :MFCD19442206
Formula : C8H9BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :MIPMEJPLAIPEIQ-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :54758778
Synonyms :

Calculated chemistry of [ 22721-18-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.54
TPSA : 55.12 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.394 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.368 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.119 mg/ml ; 0.000518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 22721-18-2 ]

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 [ 22721-18-2 ]

* 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 [ 22721-18-2 ]
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