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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 121083-00-9 | MDL No. : | N/A |
Formula : | C10H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LXTFHNHLQMVBTK-UHFFFAOYSA-N |
M.W : | 181.23 | Pubchem ID : | 14247712 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.91 |
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) : | -6.16 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 1.76 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 1.22 |
Log Po/w (SILICOS-IT) : | 1.62 |
Consensus Log Po/w : | 1.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.22 |
Solubility : | 1.1 mg/ml ; 0.00608 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.31 |
Solubility : | 0.884 mg/ml ; 0.00488 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.73 |
Solubility : | 0.338 mg/ml ; 0.00187 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 | UN#: | 2735 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 sodium amalgam; water; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane for 12h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: CH2Cl2 / 12 h / Ambient temperature 2: diethyl ether / 6 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: CH2Cl2 / 12 h / Ambient temperature 2: diethyl ether / 6 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With ammonium hydroxide; ammonium acetate; sodium cyanoborohydride; zinc In ethanol; water at 80℃; for 36h; | 4.2.1. General procedure for the synthesis of amines via reductive amination of acetophenones General procedure: To a saturated solution of NH4OAc in EtOH (40 mL) were added activated Zn (5 equiv), acetophenone (1 equiv), NaBCNH3(3 equiv) and 30% aq NH3 (10 mL) respectively. The mixture wasstirred at 80 C for 36 h. The reaction mixture was cooled to rt and concentrated under reduced pressure. The residue was dissolved in CH2Cl2 and made basic using 1 M NaOH (50 mL). Theorganic phase was separated and aqua phase was extracted with (2x25 mL) CH2Cl2. The organic phases were combined and acidified with HCl (pH: 2.0). The organic layer was separated andH2O layer was extracted with CH2Cl2 (2 25 mL). The H2O layer was made basic with NaOH (pH: 10.0), The organic layer was extracted with CH2Cl2 (3 25 mL). Combined organic layers weredried over Na2SO4 and evaporation of the solvent afforded thedesired amines. |
Multi-step reaction with 2 steps 2: sodium-amalgam; acetic acid; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: dichloromethane / 1 h / 0 - 25 °C / Inert atmosphere 1.2: 4 h / 25 °C / Inert atmosphere 2.1: palladium on activated charcoal; hydrogen / methanol / 4 h / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | Stage #1: isocyanate de chlorosulfonyle; benzyl alcohol In dichloromethane at 0 - 25℃; for 1h; Inert atmosphere; Stage #2: 1-(2,6-dimethoxy-phenyl)-ethylamine With triethylamine In dichloromethane at 25℃; for 4h; Inert atmosphere; | 7 4.2.7 Benzyl N-(1-(2,6-dimethoxyphenyl)ethyl)sulfamoylcarbamate (21) General procedure: CSI (1.2 equiv) in CH2Cl2 (10 mL) was reacted with benzylalcohol(1.2 equiv) at 0 C under N2 atmosphere. Then the mixture was allowed to warm to rt and it was stirred for 1 h at this temp. Asolution of amine (1 equiv) in CH2Cl2 and NEt3 (1.4 equiv) were added to the solution of CSI drop wise and stirred at rt for 4 h.The reaction mixture was added to a solution of 0.1 N HCl(50 mL). Organic layer was separated and H2O layer was extractedwith CH2Cl2 (2 30 mL). Combined organic layers were dried overNa2SO4 and the solvent was evaporated under reduced pressure.The residue was purified by column chromatography. |
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