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CAS No. : | 107757-05-1 | MDL No. : | MFCD18399653 |
Formula : | C8H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IVYZQNHRDOGBHH-UHFFFAOYSA-N |
M.W : | 167.16 | Pubchem ID : | 14033015 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.36 |
TPSA : | 66.05 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) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 1.38 |
Log Po/w (XLOGP3) : | 1.23 |
Log Po/w (WLOGP) : | 1.24 |
Log Po/w (MLOGP) : | 0.68 |
Log Po/w (SILICOS-IT) : | -0.03 |
Consensus Log Po/w : | 0.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.89 |
Solubility : | 2.16 mg/ml ; 0.0129 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.21 |
Solubility : | 1.02 mg/ml ; 0.0061 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.99 |
Solubility : | 1.72 mg/ml ; 0.0103 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.74 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
20 3-Methyl-5-nitrobenzyl alcohol The crude benzylic acetate product was dissolved in 250 ml of methanol and treated with 75 ml of a 5N methanolic KOH solution. After 30 minutes the reaction mixture was neutralized with acetic acid and concentrated. The residue was partitioned between water (500 ml) and ether (500 ml). The ethereal layer was washed with brine, dried with magnesium sulfate, and concentrated to give 131.5 g. The crude product was chromatographed on silica gel with methylene chloride to give 60.69 g of 3-methyl-5-nitrobenzyl alcohol, m.p. 56.8°-57.9° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.4 g | With triethylamine In dichloromethane for 0.166667h; | 7 3-Methyl-5-hydroxymethyl-nitrobenzene (2.0 g), DCM (30 mL), Et3N (3 eq), Ms-C1 (1.5 eq) were mixed. After 10 minutes the reaction was quenched with ice cold water and extracted with DCM (2 x 50 mL), the solvent was dried over anhydrous Na2SC>4, filtered, and concentrated to give 2.4 g of 1. |
2.4 g | With triethylamine In dichloromethane for 0.166667h; | 7 3-Methyl-5-hydroxymethyl-nitrobenzene (2.0 g), DCM (30 mL), Et3N (3 eq), Ms-C1 (1.5 eq) were mixed. After 10 minutes the reaction was quenched with ice cold water and extracted with DCM (2 x 50 mL), the solvent was dried over anhydrous Na2SC>4, filtered, and concentrated to give 2.4 g of 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / 16 h / 0 - 35 °C 5: 1,4-dioxane / 16 h / 20 - 35 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / 16 h / 0 - 35 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / dichloromethane / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / dichloromethane / 16 h / 20 °C 5: hydrogenchloride / dichloromethane; 1,4-dioxane / 16 h / 20 - 35 °C |
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