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CAS No. : | 1615714-30-1 | MDL No. : | MFCD27988105 |
Formula : | C10H9BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LJOKUOVGXJMSJQ-UHFFFAOYSA-N |
M.W : | 269.09 | Pubchem ID : | 118998021 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.88 |
TPSA : | 54.98 Ų |
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) : | -6.54 cm/s |
Log Po/w (iLOGP) : | 2.16 |
Log Po/w (XLOGP3) : | 1.98 |
Log Po/w (WLOGP) : | 2.5 |
Log Po/w (MLOGP) : | 1.5 |
Log Po/w (SILICOS-IT) : | 2.85 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.0 |
Solubility : | 0.268 mg/ml ; 0.000996 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.467 mg/ml ; 0.00174 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.25 |
Solubility : | 0.0153 mg/ml ; 0.0000569 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
With iron; acetic acid at 60℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / Alkaline conditions; Inert atmosphere 2: lithium hydroxide / water; tert-butyl methyl ether / 60 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / Alkaline conditions; Inert atmosphere 2: lithium hydroxide / water; tert-butyl methyl ether / 60 °C / Inert atmosphere 3: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; 1-Methylpyrrolidine / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide Alkaline conditions; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: lithium chloride / water; dimethyl sulfoxide / 80 °C / Inert atmosphere 2: N,N-dimethyl-formamide / 80 °C / Inert atmosphere 3: iron; acetic acid / 60 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium hydride / mineral oil; tetrahydrofuran / 80 °C / Inert atmosphere 2: lithium chloride / water; dimethyl sulfoxide / 80 °C / Inert atmosphere 3: N,N-dimethyl-formamide / 80 °C / Inert atmosphere 4: iron; acetic acid / 60 °C / Inert atmosphere |
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