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[ CAS No. 46049-48-3 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 46049-48-3
Chemical Structure| 46049-48-3
Chemical Structure| 46049-48-3
Structure of 46049-48-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 46049-48-3 ]

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 :

Calculated chemistry of [ 46049-48-3 ]      Expand+

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 46049-48-3 ]

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:
GHS Pictogram:

Application In Synthesis of [ 46049-48-3 ]

* 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.

  • Downstream synthetic route of [ 46049-48-3 ]

[ 46049-48-3 ] Synthesis Path-Downstream   1~42

  • 2
  • [ 46049-48-3 ]
  • [ 102877-31-6 ]
  • [(R)-1-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)methyl]-[2-(3-methoxy-phenoxy)-ethyl]-amine [ No CAS ]
  • 4
  • [ 46049-48-3 ]
  • 1-(2-Chloro-ethoxy)-2,3-dimethoxy-benzene [ No CAS ]
  • [(R)-1-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)methyl]-[2-(2,3-dimethoxy-phenoxy)-ethyl]-amine [ No CAS ]
  • 5
  • [ 71084-44-1 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate In 2-methoxy-ethanol Heating;
YieldReaction ConditionsOperation in experiment
PHT-geschuetzte Verb. (2R)-7, H2N-NH2;
  • 7
  • [ 850895-60-2 ]
  • [ 46049-48-3 ]
  • (2R)-2-[((2-(2-nitrophenoxy)ethyl)-amino)methyl]-1,4-benzodioxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
In 2-methyl-propan-1-ol for 24h; Heating;
  • 10
  • [ 913721-66-1 ]
  • [ 46049-48-3 ]
  • (R)-2-[((2-(2-methoxy-6-phenylphenoxy)ethyl)amino)methyl]-1,4-benzodioxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
In 2-methyl-propan-1-ol at 120℃; for 1h; microwave irradiation;
  • 11
  • [ 913721-65-0 ]
  • [ 46049-48-3 ]
  • (R)-2-[((2-(2-methoxy-5,6,7,8-tetrahydronaphthoxy)ethyl)amino)methyl]-1,4-benzodioxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
In 2-methyl-propan-1-ol at 120℃; for 1h; microwave irradiation;
  • 12
  • [ 753022-86-5 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 13
  • [ 62703-32-6 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 14
  • [ 753022-84-3 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 15
  • [ 46049-48-3 ]
  • [(R)-1-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)methyl]-[2-(2-methoxy-naphthalen-1-yloxy)-ethyl]-amine; hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: propan-2-ol / 4 h / Heating 2: HCl / ethanol; H2O
  • 16
  • [ 6272-38-4 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 17
  • [ 119702-00-0 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 18
  • [ 650597-69-6 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: NaN3 / dimethylformamide / 3 h / 90 °C 2: hydrazine hydrate / PdO / methanol / 2 h / Heating
  • 19
  • [ 62501-73-9 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dimethylformamide / Heating 2: NH2-NH2*H2O / 2-methoxy-ethanol / Heating
  • 20
  • [ 62501-72-8 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: pyridine / 0 °C 2: dimethylformamide / Heating 3: NH2-NH2*H2O / 2-methoxy-ethanol / Heating
  • 21
  • [ 62501-71-7 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 22
  • [ 164515-26-8 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 23
  • [ 164515-27-9 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 24
  • [ 959683-67-1 ]
  • [ 46049-48-3 ]
  • [ 1191886-14-2 ]
YieldReaction ConditionsOperation 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;
  • 25
  • [ 46049-48-3 ]
  • [ 216237-17-1 ]
  • [ 1191886-13-1 ]
YieldReaction ConditionsOperation 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;
  • 26
  • [ 4442-59-5 ]
  • [ 46049-48-3 ]
  • [ 46049-49-4 ]
YieldReaction ConditionsOperation 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.
  • 30
  • [ 46049-48-3 ]
  • [ 950725-72-1 ]
YieldReaction ConditionsOperation 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
  • 31
  • [ 46049-48-3 ]
  • (S)‐methyl 1,4‐benzodioxane‐2‐carboxylate [ No CAS ]
YieldReaction ConditionsOperation 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
  • 32
  • [ 46049-48-3 ]
  • [ 1616377-82-2 ]
YieldReaction ConditionsOperation in experiment
100% With trichloroisocyanuric acid In dichloromethane at -15 - 20℃; for 1.5h;
  • 33
  • [ 46049-48-3 ]
  • [ 62501-72-8 ]
YieldReaction ConditionsOperation 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
  • 34
  • [ 46049-48-3 ]
  • C10H11NO3 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 35
  • [ 46049-48-3 ]
  • C9H9O6S(1-)*Na(1+) [ No CAS ]
YieldReaction ConditionsOperation 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
  • 36
  • [ 46049-48-3 ]
  • [ 1616377-83-3 ]
YieldReaction ConditionsOperation 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
  • 37
  • [ 46049-48-3 ]
  • [ 115563-62-7 ]
YieldReaction ConditionsOperation 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
  • 38
  • [ 46049-48-3 ]
  • [ 29241-65-4 ]
  • C15H12BrClN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide
  • 39
  • [ 46049-48-3 ]
  • C23H20BrN3O5 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 40
  • [ 46049-48-3 ]
  • C28H27N5O5 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 41
  • [ 3663-79-4 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation 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
  • 42
  • [ 950725-72-1 ]
  • [ 46049-48-3 ]
YieldReaction ConditionsOperation in experiment
90% With lithium aluminium tetrahydride In tetrahydrofuran for 2h; Cooling; Reflux;
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