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CAS No. : | 46049-48-3 | MDL No. : | MFCD10697675 |
Formula : | C9H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JHNURUNMNRSGRO-SSDOTTSWSA-N |
M.W : | 165.19 | Pubchem ID : | 6542163 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.83 |
TPSA : | 44.48 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 0.76 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | 0.52 |
Log Po/w (SILICOS-IT) : | 1.33 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.65 |
Solubility : | 3.72 mg/ml ; 0.0225 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.27 |
Solubility : | 8.79 mg/ml ; 0.0532 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.24 |
Solubility : | 0.959 mg/ml ; 0.00581 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.56 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 | UN#: | 2735 |
Hazard Statements: | H315-H318-H335 | Packing Group: | Ⅲ |
GHS Pictogram: |
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* 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 |
---|---|---|
In 2-methyl-propan-1-ol for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine hydrate In 2-methoxy-ethanol Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
PHT-geschuetzte Verb. (2R)-7, H2N-NH2; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 2-methyl-propan-1-ol for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine hydrate In methanol for 2h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In isopropyl alcohol for 4h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 2-methyl-propan-1-ol at 120℃; for 1h; microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 2-methyl-propan-1-ol at 120℃; for 1h; microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: K2CO3 / acetone / 5 h / Heating 2: NaN3 / dimethylformamide / 3 h / 90 °C 3: hydrazine hydrate / PdO / methanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: HCl / H2O / 5 h / 75 °C 2: TEA / CH2Cl2 / 2 h / 20 °C 3: H2 / Pd/C / ethyl acetate; methanol / 3 h / 20 °C 4: K2CO3 / acetone / 5 h / Heating 5: NaN3 / dimethylformamide / 3 h / 90 °C 6: hydrazine hydrate / PdO / methanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: H2 / Pd/C / ethyl acetate; methanol / 3 h / 20 °C 2: K2CO3 / acetone / 5 h / Heating 3: NaN3 / dimethylformamide / 3 h / 90 °C 4: hydrazine hydrate / PdO / methanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: propan-2-ol / 4 h / Heating 2: HCl / ethanol; H2O |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: KOH / ethanol / 24 h / Heating 2: HCl / H2O / 5 h / 75 °C 3: TEA / CH2Cl2 / 2 h / 20 °C 4: H2 / Pd/C / ethyl acetate; methanol / 3 h / 20 °C 5: K2CO3 / acetone / 5 h / Heating 6: NaN3 / dimethylformamide / 3 h / 90 °C 7: hydrazine hydrate / PdO / methanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: TEA / CH2Cl2 / 2 h / 20 °C 2: H2 / Pd/C / ethyl acetate; methanol / 3 h / 20 °C 3: K2CO3 / acetone / 5 h / Heating 4: NaN3 / dimethylformamide / 3 h / 90 °C 5: hydrazine hydrate / PdO / methanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: NaN3 / dimethylformamide / 3 h / 90 °C 2: hydrazine hydrate / PdO / methanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: dimethylformamide / Heating 2: NH2-NH2*H2O / 2-methoxy-ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: pyridine / 0 °C 2: dimethylformamide / Heating 3: NH2-NH2*H2O / 2-methoxy-ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: H2 / Pd/C 2: pyridine / 0 °C 3: dimethylformamide / Heating 4: NH2-NH2*H2O / 2-methoxy-ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: pyridine / 0 °C 2: H2 / Pd/C 3: H2 / Pd/C 4: pyridine / 0 °C 5: dimethylformamide / Heating 6: NH2-NH2*H2O / 2-methoxy-ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: H2 / Pd/C 2: H2 / Pd/C 3: pyridine / 0 °C 4: dimethylformamide / Heating 5: NH2-NH2*H2O / 2-methoxy-ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: methyl 2-(o-tolyl)-4-carboxybenzoate; (R)-2-((amino)methyl)-1,4-benzodioxane With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 0.25h; Stage #2: With triethylamine In N,N-dimethyl-formamide at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: (R)-2-((amino)methyl)-1,4-benzodioxane; 6-(methoxycarbonyl)-2'-methyl(1,1'-biphenyl)-3-carboxylic Acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 0.25h; Stage #2: With triethylamine In N,N-dimethyl-formamide at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With chiral stationary phase including (R)-naphthylethyl-carbamate-functionalized CF6 In ethanol; n-heptane; trifluoroacetic acid at 20℃; | 35.12 In addition to the foregoing, numerous other chromatographic separations using a column bonded with a CSP including a derivatized cyclofructan residue were carried out. Tables 5-9 list some additional examples of chromatographic separations using a column bonded with a CSP of the present invention. AU examples of chromatographic separations using columns bonded with CSPs of the present invention were carried out using the following experimental conditions and procedures.|0132| The high performance liquid chromatography (HPLC) column packing system was composed of an air driven fluid pump (HASKEL, DSTV- 122), an air compressor, a pressure regulator, a low pressure gauge, two high-pressure gauges (10,000 and 6,000 psi), a slurry chamber, check valves, and tubings. The CSPs were slurry packed into a 25 cm x 0.46 cm (inner diameter, I. D.) stainless steel column.|0133| The HPLC system was an Agilent 1 100 system (Agilent Technologies, Palo Alto,CA), which consisted of a diode array detector, an autosampler, a binary pump, a temperature- controlled column chamber, and Chemstation software. All chiral analytes were dissolved in ethanol, methanol, or other appropriate mobile phases, as indicated. For the LC analysis, the injection volume and flow rate were 5 μL and 1 mL/min, respectively. Separations were carried out at room temperature (~20 0C) if not specified otherwise. The wavelengths of UV detection were 195, 200, 210, and 254 nm. The mobile phase was degassed by ultrasonication under vacuum for 5 min. Each sample was analyzed in duplicate. Three operation modes (the normal phase mode, polar organic mode, and reversed phase mode) were tested, unless indicated otherwise. In the normal phase mode, heptane with ethanol or isopropanol was used as the mobile phase. In some cases, trifluoroacetic acid (TFA) was used as an additive, as indicated. The mobile phase of the polar organic mode was composed of acetonitrile/methanol and small amounts of acetic acid and triethylamine. Water/acetonitrile or acetonitrile/acetate buffer (20 mM, pH = 4.1 ) was used as the mobile phase in the reversed-phase mode.|0134| Two different supercritical fluid chromatographic instruments were used. One was a Berger SFC unit with an FCM 1200 flow control module, a TCM 2100 thermal column module, a dual pump control module, and a column selection valve. The flow rate was 4 mL/min. The cosolvent was composed of methanol/ethanol/isopropanol = 1 : 1 : 1 and 0.2% diethylamine (DEA). The gradient mobile phase composition was 5% cosolvent hold during 0- 0.6 min, 5-60% during 0.6-4.3 min, 60% hold during 4.3-6.3 min, 60%-5% during 6.3-6.9 min, and 5% hold during 6.9-8.0 min. The other SFC system was a Jasco (MD, USA) system comprised of an autosampler unit (AS-2059-SF Plus), a dual pump module (PU-2086 Plus), a column thermostat module (CO-2060 Plus), a UV/Vis detector (UV-2075 Plus), and a back pressure regulator module (SCH-Vch-BP). Unless otherwise specified, the mobile phase was composed of CCVmethanol (0.1 % TFA or 0.1% diethylamine). The flow rate was 3 mL/min.|0135| For the calculations of chromatographic data, the "dead time" to was determined by the peak of the refractive index change due to the sample solvent or determined by injecting l ,3,5-tri-/e/-/-butylbenzene in the normal phase mode. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 2-methyl-propan-1-ol at 90℃; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 2-methyl-propan-1-ol at 120℃; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 2-methyl-propan-1-ol Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / -15 - 20 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 0.25 h / -10 °C 3: tetrakis(triphenylphosphine) palladium(0); formic acid / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / -15 - 20 °C 2: potassium hydroxide / 1 h / -15 - 20 °C 3: Amberlyst-15 ion-exchange resin / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With trichloroisocyanuric acid In dichloromethane at -15 - 20℃; for 1.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / -15 - 20 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 0.25 h / -10 °C 3: diisobutylaluminium hydride / dichloromethane; toluene / 0.5 h / -78 °C 4: sodium meta bi sulfate / ethanol; ethyl acetate; water / 40 °C 5: sodium tetrahydroborate / methanol / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / -15 - 20 °C 2: potassium hydroxide / 1 h / -15 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / -15 - 20 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 0.25 h / -10 °C 3: diisobutylaluminium hydride / dichloromethane; toluene / 0.5 h / -78 °C 4: sodium meta bi sulfate / ethanol; ethyl acetate; water / 40 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / -15 - 20 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 0.25 h / -10 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: trichloroisocyanuric acid / dichloromethane / 1.5 h / -15 - 20 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 0.25 h / -10 °C 3: diisobutylaluminium hydride / dichloromethane; toluene / 0.5 h / -78 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide 2: Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide 2: Heating 3: tetrakis(triphenylphosphine) palladium(0); potassium phosphate / 1,4-dioxane; water / 100 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: magnesium chloride / tetrahydrofuran / 1 h / 20 °C / Resolution of racemate 1.2: 20 °C / Resolution of racemate 2.1: toluene-4-sulfonic acid / toluene / 2 h / Reflux 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / Cooling; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With lithium aluminium tetrahydride In tetrahydrofuran for 2h; Cooling; Reflux; |
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