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CAS No. : | 1123169-17-4 | MDL No. : | MFCD09027541 |
Formula : | C8H4BrNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MTNXSWYFNMWKQE-UHFFFAOYSA-N |
M.W : | 242.03 | Pubchem ID : | 45599157 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.67 |
TPSA : | 63.33 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) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 1.75 |
Log Po/w (XLOGP3) : | 2.26 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 1.46 |
Log Po/w (SILICOS-IT) : | 1.91 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.21 |
Solubility : | 0.149 mg/ml ; 0.000616 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.23 |
Solubility : | 0.144 mg/ml ; 0.000594 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.15 |
Solubility : | 0.173 mg/ml ; 0.000713 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
43% | In tetrahydrofuran; methanol at 0 - 20℃; for 0.5h; | 38.1 Step 1. Methyl 6-bromo-l,2-benzoxazole-3-carboxylate (29b) To a 100-mL round-bottom flask was added a solution of 6-bromo-l ,2-benzoxazole-3- carboxylic acid 29a (400 mg, 1.65 mmol, 1.0 equiv.) in tetrahydrofuran/MeOH (10/10 mL),followed by the drop wise addition of TMSCHN2 (1.65 mL, 2.0 equiv.) at 0 °C. The resulting mixture was stirred for 30 min at RT and then concentrated in vacuo. The residue was purified via silica gel column chromatography eluting with ethyl acetate/petroleum ether (1 :5) to give of methyl 6-bromo-l,2-benzoxazole-3-carboxylate 29b (180 mg, 43%) as an off-white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrahydrofuran; methanol / 0.5 h / 0 - 20 °C 2: 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate / toluene / 110 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tetrahydrofuran; methanol / 0.5 h / 0 - 20 °C 2: 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate / toluene / 110 °C 3: potassium <i>tert</i>-butylate / tetrahydrofuran / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: tetrahydrofuran; methanol / 0.5 h / 0 - 20 °C 2: 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate / toluene / 110 °C 3: potassium <i>tert</i>-butylate / tetrahydrofuran / 3 h / 20 °C 4: N,N-dimethyl-formamide / 0.17 h / 20 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane | 6-Bromo-N,N-diethyl-1,2-benzoxazole-3-carboxamide (18) To a solution of6-bromo-1,2-benzoxazole-3-carboxylic acid (4.0 g, 16 mmol) in CH2Cl2 (150 mL) were added DMF(0.10 mL, 0.82 mmol) and oxalyl chloride (1.8 mL, 20 mmol). The mixture was stirred at roomtemperature overnight. The reaction solution was concentrated. The obtained crude product (4.3 g) wasused in the next reaction without purificatio |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane 2: pyridine / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane 2: pyridine / 20 °C 3: sodium t-butanolate; tert-butyl XPhos; tris-(dibenzylideneacetone)dipalladium(0) / toluene / 3 h / 20 °C |
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