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CAS No. : | 65373-52-6 | MDL No. : | MFCD03412587 |
Formula : | C4H3NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TYHOSUCCUICRLM-UHFFFAOYSA-N |
M.W : | 97.07 | Pubchem ID : | 14786609 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 21.89 |
TPSA : | 43.1 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) : | -6.8 cm/s |
Log Po/w (iLOGP) : | 0.96 |
Log Po/w (XLOGP3) : | 0.13 |
Log Po/w (WLOGP) : | 0.49 |
Log Po/w (MLOGP) : | -1.44 |
Log Po/w (SILICOS-IT) : | 1.07 |
Consensus Log Po/w : | 0.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.99 |
Solubility : | 10.0 mg/ml ; 0.103 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.59 |
Solubility : | 24.9 mg/ml ; 0.256 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.1 |
Solubility : | 7.66 mg/ml ; 0.0789 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
80% | Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1 h; Stage #2: at 20℃; |
At -78 °C, a solution of F-1 (800mg, 11.58mmol) in THF was treated with 1.6 M solution of n-BuLi in hexanes (7.2 mL, 11.58 mmol). The reaction was stirred for 1 hour, and then a solution of DMF (0.89 mmol, 1 1.58mmol) in THF (8 mL) was added. The reaction was warmed to room temperature and stirred overnight. The reaction mixture was treated with MeOH, filtered through Dowex 50W x 8-200 resin (H+ form, 1 : 1 ratio to oxazole F-1), and washed with MeOH. The combined filtrate was concentrated to obtain the crude aldehyde F-2a, F-ia . This material was then purified by column chromatography (100-200 mesh silica gel, 2percent Et20/CH2C12) to obtain the purified aldehyde (900mg, 80percent) as a light brown liquid (Rf = 0.7(2percent Et20/CH2C12)). This product was used in the next step without any characterization. |
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). |
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