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CAS No. : | 7036-04-6 | MDL No. : | MFCD04115728 |
Formula : | C4H5NOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WQVOUANKVCYEIQ-UHFFFAOYSA-N |
M.W : | 115.15 | Pubchem ID : | 2763215 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.24 |
TPSA : | 61.36 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) : | -6.93 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | 0.1 |
Log Po/w (WLOGP) : | 0.48 |
Log Po/w (MLOGP) : | -0.88 |
Log Po/w (SILICOS-IT) : | 2.01 |
Consensus Log Po/w : | 0.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.08 |
Solubility : | 9.59 mg/ml ; 0.0833 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.94 |
Solubility : | 13.1 mg/ml ; 0.114 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.07 |
Solubility : | 9.85 mg/ml ; 0.0855 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.17 |
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 |
---|---|---|
92% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 1 h; Stage #2: With ethyl acetate In tetrahydrofuran Stage #3: With sodium hydroxide; water In tetrahydrofuran |
The thiazole-4-methanol used as a starting material was prepared as follows:- Lithium aluminium hydride (1M solution THF, 1.5 mL) was added slowly to a stirred solution of ethyl thiazole-4-carboxylate (224 mg) in THF (4 mL) cooled to 0°C. The reaction mixture was stirred and allowed to wann to room temperature over 1 hour. Ethyl acetate (20 mL) was added to the reaction mixture followed by water (1 mL), 2M NaOH solution (2 mL) then water (3 mL). A precipitate formed which was filtered off through Celite (iT). The filtrate was concentrated to give the title compound (150 mg, 92percent); NMR Spectrum : (DMSOd6) 4.12 (s, 2H), 7.47 (s, 1H), 9. 03 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74.3% | at 0℃; for 1 h; | To a solution of thiazole-4-carboxaldehyde (0.810 ml, 9.67 mmol, Combi-Blocks Inc.) in MeOH (48.3 ml) at 0 °C was added sodium borohydride (0.341 ml, 9.67 mmol, Sigma-Aldrich Chemical Company, Inc.) in portions. The reaction mixture was allowed to stir for 1 hour. Saturated aqueous ammonium chloride solution was carefully added and the reaction mixture was filtered. The filtrate was concentrated in vacuo. The solid was taken up in 10percent MeOH/DCM and filtered through a plug of silica gel to provide thiazol- 4-ylmethanol (0.826 g, 7.18 mmol, 74.3percent yield) as a yellow oil. MS m/z = 116.0 [M+H]+. Calculated for C4H5NOS: 115.009. H NMR (400 MHz, CHLOROFORM -J) δ ppm 2.58 (br. s., 1 H) 4.86 (s, 2 H) 7.27 - 7.30 (m, 1 H) 8.83 (d, J=l .76 Hz, 1 H) |
[ 50382-32-6 ]
(2,4-Dimethylthiazol-5-yl)methanol
Similarity: 0.58