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CAS No. : | 130551-92-7 | MDL No. : | MFCD08703642 |
Formula : | C4H5NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IEHJKGRLVGZCMX-UHFFFAOYSA-N |
M.W : | 99.09 | Pubchem ID : | 14786610 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 22.63 |
TPSA : | 46.26 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) : | -7.27 cm/s |
Log Po/w (iLOGP) : | 1.13 |
Log Po/w (XLOGP3) : | -0.51 |
Log Po/w (WLOGP) : | 0.01 |
Log Po/w (MLOGP) : | -1.35 |
Log Po/w (SILICOS-IT) : | 0.77 |
Consensus Log Po/w : | 0.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.6 |
Solubility : | 25.1 mg/ml ; 0.254 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.01 |
Solubility : | 101.0 mg/ml ; 1.02 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.99 |
Solubility : | 10.2 mg/ml ; 0.103 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.94 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
14% | at 0 - 20℃; for 1 h; | To a solution of F-2a (90 mg, 9.28 mmol) in MeOH (25 mL) was addedNaBH4 (420mg, 11.14mmol) at -0 °C. The mixture was warmed to room temperature and stirred for 1 hour. The reaction mixture was treated with water (25 mL),extracted with EtOAc, washed with brine solution (50 mL), dried (Na2S04), filtered, and evaporated to obtain crude compound F-2. This material was subjected to column chromatography ( 100-200 mesh size silica gel, 50percent EtO Ac/petroleum ether) to obtain the purified product F-2 (160mg, 14percent) as colorless liquid. Rf = 0.4 (50percentEtOAc/petroleum ether).1H-NMR (400MHz, CDC13,): 7.64 (s, 1H), 7.09 (s, 1H), 4.75 (s, 2H). Mass (m/z, APCI positive mode): 100.3 (M++ 1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | With thionyl chloride In dichloromethane at 0℃; for 1 h; | To a solution of 2-(hydroxymethyl)oxazole (450 mg, 4.5 mmol) in DCM (25 mL) at 0°C was added dropwise thionyl chloride (3.25 mL, 45 mmol). After stirring for 1 h, water (50 mL) and EtOAc (60 mL) were added. The phases were separated and the organic extracts Concentrated in vacuo to provide the title compound as a white solid (200 mg, 1 .7 mmol, 37percent). |
[ 907544-38-1 ]
Oxazol-2-ylmethanamine xhydrochloride
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