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CAS No. : | 53600-33-2 | MDL No. : | MFCD01941328 |
Formula : | C8H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DYZDIWNRWSNVPT-UHFFFAOYSA-N |
M.W : | 167.16 | Pubchem ID : | 2735357 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 44.3 |
TPSA : | 72.55 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.92 cm/s |
Log Po/w (iLOGP) : | 1.0 |
Log Po/w (XLOGP3) : | 0.56 |
Log Po/w (WLOGP) : | 0.98 |
Log Po/w (MLOGP) : | -0.37 |
Log Po/w (SILICOS-IT) : | 0.5 |
Consensus Log Po/w : | 0.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.47 |
Solubility : | 5.7 mg/ml ; 0.0341 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.66 |
Solubility : | 3.69 mg/ml ; 0.0221 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.53 |
Solubility : | 4.91 mg/ml ; 0.0294 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | 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 |
---|---|---|
69% | Stage #1: With sodium isocyanate; acetic acid In water at 35℃; for 0.5 h; Stage #2: With sodium hydroxide In water Stage #3: With hydrogenchloride In water |
To a suspension of 2-amino-6-methoxybenzoic acid (1.25 g, 7.5 mmol) in a mixture OfH2O (45 mL) and acetic acid ( 0.75 mL) at 35 0C was added a solution of sodium cyanate (1.2 g, 18 mmol) in H2O (5 mL). The reaction mixture was stirred for 0.5 h and then NaOH (13 g, 330 mmol) was added in small portions to provide a precipitate. After cooling to room temperature, the pH of the reaction mixture was adjusted to 7 with concentrated HCl. The resulting precipitate was filtered, washed thoroughly with water and dried in an oven to provide Intermediate 28 as a white solid (1.0 g, 69percent) 1H NMR (400 MHz, (CD3)2SO) 6 ppm 3.80 (s, 3 H), 6.68 - 6.71 (m, 2 H), 7.49 (t, J=8.35 Hz, 1 H), 10.88 (s, 1 H), 10.98 (s, 1 H). EPO <DP n="93"/> |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With boron tribromide In dichloromethane at -78 - 20℃; for 18 h; Inert atmosphere | To a solution of 2-amino-6-methoxybenzoic acid (1 equiv) in anhydrous CH2Cl2 at -78 °C (dry ice/acetone bath), boron tribromide (1 M in CH2Cl2, 3 equiv) was added dropwise. The reaction mixture was stirred for 18 h at room temperature under a nitrogen atmosphere. After addition of EtOH and MeOH the solvents were evaporated to provide a brown solid which was used for the next reaction step without further purification; brown solid, yield: 75percent. |
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