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CAS No. : | 98737-29-2 | MDL No. : | MFCD02258997 |
Formula : | C15H21NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NVPOUMXZERMIJK-QWHCGFSZSA-N |
M.W : | 263.33 | Pubchem ID : | 9903372 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.53 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 73.35 |
TPSA : | 50.86 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.03 cm/s |
Log Po/w (iLOGP) : | 3.16 |
Log Po/w (XLOGP3) : | 2.64 |
Log Po/w (WLOGP) : | 2.52 |
Log Po/w (MLOGP) : | 1.93 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.91 |
Solubility : | 0.326 mg/ml ; 0.00124 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.36 |
Solubility : | 0.115 mg/ml ; 0.000438 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.87 |
Solubility : | 0.0359 mg/ml ; 0.000136 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.13 |
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: |
* 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 3-chloro-benzenecarboperoxoic acid In dichloromethane for 20h; Heating; various temperatures and concentrations of MCPBA; | ||
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; Yield given. Yields of byproduct given; | ||
With 3-chloro-benzenecarboperoxoic acid In dichloromethane Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
With 3-chloro-benzenecarboperoxoic acid In dichloromethane optical yield given as %de; | ||
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate; Oxone / water; acetone; ethyl acetate / 17 h 2: hexane / 1 h / 5 - 45 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 3-chloro-benzenecarboperoxoic acid | ||
Multi-step reaction with 2 steps 1: OsO4, N-methylmorpholine N-oxide 2: 95 percent / Ph3P, DEAD / CHCl3 / Heating | ||
Multi-step reaction with 2 steps 1: osmium(VIII) oxide; 4-methylmorpholine N-oxide / <i>tert</i>-butyl alcohol / 24 h / 20 °C 2: tert-butyldimethylsilyl chloride; methanesulfonyl chloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 99 percent / propan-2-ol / 6 h / Heating 2: 96 percent / NaHCO3 / H2O; CH2Cl2 / 12 h / 23 °C 3: 95 percent / H2 / Pd/C / ethyl acetate / 11 h / 23 °C 4: CF3CO2H / CH2Cl2 / 0.67 h / 23 °C 5: 75 mg / Et3N / CH2Cl2 / 3 h / 23 °C | ||
Multi-step reaction with 3 steps 1.1: 3 h / Heating 1.2: Reflux 2.1: hydrogen; triethanolamine / palladium 10% on activated carbon / methanol / 2 h / 40 - 45 °C 2.2: 2 h / Reflux 2.3: 10 h / 20 °C / pH 9 - 10 3.1: 1-methyl-pyrrolidin-2-one / 10 h / -4 - 30 °C | ||
Multi-step reaction with 5 steps 1: dichloromethane / 3 h / Reflux 2: triethylamine / dichloromethane / Reflux 3: hydrogen; triethanolamine / 10% Pd/C / methanol / 2 h / 40 - 45 °C 4: hydrogenchloride; water / 2 h / Reflux |
Multi-step reaction with 6 steps 1.1: dichloromethane / 3 h / Reflux 2.1: triethylamine / dichloromethane / Reflux 3.1: hydrogen; triethanolamine / 10% Pd/C / methanol / 2 h / 40 - 45 °C 4.1: hydrogenchloride; water / 2 h / Reflux 5.1: 1-methyl-pyrrolidin-2-one / 10 h / -4 - 30 °C 5.2: 1 h / 45 - 50 °C 6.1: dichloromethane / 2 h / 36 - 40 °C / 580 Torr | ||
Multi-step reaction with 5 steps 1.1: 3 h / 70 - 75 °C 2.1: triethylamine / dichloromethane / 1 h / 15 - 30 °C 3.1: hydrogenchloride / ethanol; water / 1 h / 75 - 80 °C 4.1: hydrogen / methanol / 10 h / 25 - 30 °C / 3000.3 - 4500.45 Torr 5.1: sodium hydroxide / dichloromethane; water / 20 - 30 °C / pH 10 5.2: 3 h / 5 - 30 °C | ||
Multi-step reaction with 5 steps 1.1: 3 h / 70 - 75 °C 2.1: triethylamine / dichloromethane / 1 h / 15 - 30 °C 3.1: hydrogenchloride / dichloromethane; ethanol; water / 2 h / 5 - 80 °C 4.1: hydrogen / methanol / 10 h / 25 - 30 °C / 3000.3 - 4500.45 Torr 5.1: sodium hydroxide / dichloromethane; water / 20 - 30 °C / pH 10 5.2: 3 h / 5 - 30 °C | ||
Multi-step reaction with 5 steps 1: isopropyl alcohol / 72 h / 90 °C 2: sodium hydrogencarbonate / dichloromethane; water / 21 h / 20 °C 3: trifluoroacetic acid / dichloromethane / 3 h / 0 - 20 °C 4: triethylamine / dichloromethane / 24 h / 20 °C / Inert atmosphere 5: 10% Pd/C; hydrogen / methanol / 24 h / 20 °C | ||
Multi-step reaction with 5 steps 1: 3 h / 65 - 75 °C 2: triethylamine / N,N-dimethyl acetamide / 2 h / 25 - 35 °C 3: sulfuric acid / isopropyl alcohol; water / 12 h / 25 - 90 °C 4: potassium carbonate / water / 3 h / 50 - 60 °C 5: potassium carbonate / water; Isopropyl acetate / 4 h / 15 - 35 °C | ||
Multi-step reaction with 4 steps 1: 65 - 70 °C 2: triethylamine / dichloromethane / 25 - 30 °C 3: triethylamine / water; ethyl acetate / 25 - 35 °C 4: methylamine / water / 12 h / 10 - 15 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: 90 percent / propan-2-ol / 5 h / 50 °C 2.1: 88 percent / Et3N / CH2Cl2 / 12 h / 20 °C 3.1: HCl(g) / CH2Cl2 / 1.5 h 3.2: 85 percent / Et3N / CH2Cl2 / 4 h / 20 °C 4.1: 90 percent / SnCl2*2H2O / ethyl acetate / 1 h / 70 °C |
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