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CAS No. : | 1239879-72-1 | MDL No. : | MFCD24038933 |
Formula : | C11H12BrN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UCDIQYIQNGIXDE-UHFFFAOYSA-N |
M.W : | 266.14 | Pubchem ID : | 58063782 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 67.88 |
TPSA : | 29.85 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.72 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | 1.7 |
Log Po/w (WLOGP) : | 1.56 |
Log Po/w (MLOGP) : | 2.03 |
Log Po/w (SILICOS-IT) : | 2.3 |
Consensus Log Po/w : | 1.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.263 mg/ml ; 0.000988 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.94 |
Solubility : | 3.04 mg/ml ; 0.0114 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.1 |
Solubility : | 0.0211 mg/ml ; 0.0000794 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.41 |
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: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With potassium carbonate; isopropyl alcohol In water for 2h; Reflux; | 260 I-25 (12 g, 27.3 mmol) was dissolved in an aqueous solution of 20% 2-propanol (300 mL) containing solid K2CO3 (30.2 g, 8.0 eq.). The reaction mixture was refluxed for 2 hours and concentrated. The residue was extracted with dichloromethane, the combined organic layers were dried over sodium sulfate, the solids were removed by filtration and the filtrate was concentrated to give I-26 as a pale yellow solid (7 g, 95%). MS (ESI): m/z 267 (M+H+). |
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