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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+ |
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CAS No. : | 186550-13-0 | MDL No. : | MFCD01861220 |
Formula : | C9H18N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CMIBWIAICVBURI-UHFFFAOYSA-N |
M.W : | 186.25 | Pubchem ID : | 2756370 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.49 |
TPSA : | 55.56 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.17 cm/s |
Log Po/w (iLOGP) : | 2.32 |
Log Po/w (XLOGP3) : | 0.37 |
Log Po/w (WLOGP) : | 0.57 |
Log Po/w (MLOGP) : | 0.56 |
Log Po/w (SILICOS-IT) : | 0.04 |
Consensus Log Po/w : | 0.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.03 |
Solubility : | 17.4 mg/ml ; 0.0934 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.1 |
Solubility : | 14.7 mg/ml ; 0.0791 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.64 |
Solubility : | 43.0 mg/ml ; 0.231 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.6 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P210-P264-P270-P273-P280-P301+P310+P330-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501 | UN#: | 2922 |
Hazard Statements: | H227-H301-H318-H401 | 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 |
---|---|---|
82% | With hydrogen In methanol for 16 h; | Step (ii): Preparation of compound of formula (49)To a stirred solution of compound of formula (48) ( 1.1 5 grams, 4.16 mmol) in methanol ( 16.6 mL) was added 10 percent Pd/C (345 mg). Hydrogen pressure was applied through a double- layered balloon and the reaction was stirred for 16 hours. The reaction was filtered through a small pad of celite and the filtrate was removed under reduced pressure. The crude product was purified by silica gel flash column chromatography to obtain compound of formula (49) (640 mg). Yield: 82 percent.-NMR (CDCI3): δ 3.65-3.45 (m, 3H), 3.45-3.33 (m, 1H), 3.20-3.0 (m, 1H), 2.12-2.02 (m, 1H), 1.80-1.65 (m, 1 H), 1.46 (s, 9H).Mass (m/z): 187 [M+LT|. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With hydrogen In methanol for 3 h; | Triethylamine (0.75 mL, 5.34 mmol) and methanesulfonyl chloride (0.31 mL, 4.00 mmol) were added to a solution of tert-butyl 3-hydroxypyrrolidine-1-carboxylate (500 mg, 2.67 mmol) in tetrahydrofuran (20 mL) at 0°C and stirred at the same temperature for 1.5 hours. Water and ethyl acetate were added to the reaction mixture, followed by extraction with ethyl acetate, and the extract solution was dried over anhydrous magnesium sulfate. The concentration residue was dissolved in N-methylpyrrolidinone (20 mL), followed by adding thereto sodium azide (520.8 mg, 8.01 mmol) at 0°C, and the resulting mixture was stirred with heating at 80°C for 3 hours. After the reaction mixture was cooled to 0°C, water and diethyl ether were added thereto, followed by two runs of extraction with diethyl ether, and the extract solution was dried over anhydrous magnesium sulfate. The solvent was distilled off under reduced pressure to obtain an azide. To a solution of this azide in methanol (50 mL) was added palladium-carbon (250 mg) under a nitrogen atmosphere, and the resulting mixture was stirred for 3 hours under a hydrogen atmosphere. The reaction mixture was filtered by the use of Celite and the filtrate was distilled under reduced pressure to remove the solvent. The residue was purified by a silica gel chromatography to obtain tert-butyl 3-aminopyrrolidine-1-carboxylate (365.6 mg, 73percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | at 20℃; for 1 h; | The starting materials were prepared as follows : 3RS-AMINO-PYRROLIDINE-1-CARBOXYLIC ACID TEFF-BUTYL ESTER To a solution of 3-aminopyrrolidine (0. 86 g, 10 MMOL) in CHCI3 (50 mi) at 0 C was added dropwise a solution of di-t-butyl dicarbonate ((BOC) 2O ; 2. 06 g, 10 MMOL) in CHCI3 (50 ML). The mixture stirred at room temperature for 1 hour, and then washed with brine, dried over K2CO3, filtered, and concentrated to give 1. 8 g of yellow oil in 98percent yield, which was used without further purification. 'H NMR : 8 3. 60-3. 28 (m, 4H), 3. 02 (m, 1 H), 2. 04 (m, 1 H), 1. 64 (m, 1 H), 1. 45 (s, 9H), 1. 45-1. 20 (m, 2H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | for 24 h; | Intermediate 138; 1 ,1 -dimethylethyl 3-amino-1 -pyrrolidinecarboxylate; 3-pyrrolidinamine (500 mg, 5.80 mmol), Tert-butyl phenyl carbonate (1.24 g, 6.38 mmol) was dissolved in DMF (5 ml) and stirred for 24 hours. Water and HCI 1 N was added until pH=3. The mixture was washed with dichloromethane (2 times). NaOH 1 N was added to the aqueous phase until pH=1 1-12 and was extracted with dichloromethane (4 times). The <n="94"/>organic phase was dried over Na2SC>4, filtered and evaporated to give the title compound as light orange liquid (1.063 g, 98percent). LC/MS : m/z 187 (M+23)+, Rt: 1.54 min. |
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