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[ CAS No. 21865-50-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21865-50-9
Chemical Structure| 21865-50-9
Structure of 21865-50-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21865-50-9 ]

CAS No. :21865-50-9 MDL No. :MFCD00094989
Formula : C12H12BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :SGYJGCFMAGWFCF-UHFFFAOYSA-N
M.W : 250.13 Pubchem ID :268877
Synonyms :

Calculated chemistry of [ 21865-50-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.43
TPSA : 15.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 4.59
Consensus Log Po/w : 3.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.37
Solubility : 0.0107 mg/ml ; 0.0000429 mol/l
Class : Moderately soluble
Log S (Ali) : -4.0
Solubility : 0.0249 mg/ml ; 0.0000994 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.00141 mg/ml ; 0.00000564 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 21865-50-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21865-50-9 ]

* 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 [ 21865-50-9 ]
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