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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. : | 193269-78-2 | MDL No. : | MFCD01861753 |
Formula : | C8H16N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WPGLRFGDZJSQGI-UHFFFAOYSA-N |
M.W : | 172.22 | Pubchem ID : | 1516507 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.69 |
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) : | -7.34 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | 0.01 |
Log Po/w (WLOGP) : | 0.18 |
Log Po/w (MLOGP) : | 0.24 |
Log Po/w (SILICOS-IT) : | -0.25 |
Consensus Log Po/w : | 0.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.72 |
Solubility : | 33.1 mg/ml ; 0.192 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.73 |
Solubility : | 32.2 mg/ml ; 0.187 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.35 |
Solubility : | 76.6 mg/ml ; 0.445 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
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 |
---|---|---|
99% | With hydrogen In ethyl acetate for 12 h; | 3-AMINO-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER To a solution of 3-AZIDO-AZETIDINE-1-CARBOXYLIC acid tert-butyl ester (0. 420 g, 2. 19 MMOL) in EtOAc (20 ML) was added 10percent Pd-C (100 mg). The resultant suspension stirred under an atmosphere of H2 (BALLOON). After 12 hours, the mixture was filtered through a pad of Celite. The filtrate was concentrated in vacuo to give 1. 76 g of a colorless oil in 99percent yield, which was used without further purification. 1H NMR : 51. 50 (9H, s) |
73% | With hydrogen In methanol for 3 h; | Preparation Example 1-83-43-Amino-azetidine-1-carboxylic acid tert-butyl ester 1.29 g (6.51 mmol) of the compound obtained from Preparation Example 1-83-3 was dissolved in 20 mL of methanol. To the solution was added palladium which is absorbed to active carbon (Pd/C) (10percent, 0.13 g), and stirred under hydrogen condition for 3 hours. The reaction mixture was filtered through Celite, distilled in vacuo to remove a solvent and purified by column chromatography using a mixed solution of methanol and dichloromethane in the ratio of 10:90 to obtain the title compound 0.82 g (73percent).1H NMR (400 MHz, CDCl3); δ 4.14 (2H, dd), 3.76 (1H, m), 3.58 (2H, dd), 1.44 (9H, s) |
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