Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 169205-95-2 | MDL No. : | MFCD00973738 |
Formula : | C7H6N2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GAIIIUMBUSZYDH-UHFFFAOYSA-N |
M.W : | 166.20 | Pubchem ID : | 2764090 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.52 |
TPSA : | 64.22 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 1.94 |
Log Po/w (MLOGP) : | 0.78 |
Log Po/w (SILICOS-IT) : | 1.95 |
Consensus Log Po/w : | 1.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.59 |
Solubility : | 0.429 mg/ml ; 0.00258 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.24 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.03 |
Solubility : | 0.154 mg/ml ; 0.000929 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
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 |
---|---|---|
93.75% | With potassium carbonate In ethyl acetate at 20℃; | Step 2: Preparation of 2-(methylthio)oxazolo[4,5-b]pyridine To a stirred solution of oxazolo[4,5-b]pyridine-2-thiol (3.0g, 19.73 mmol) in ethyl acetate (30mL) was added potassium carbonate (3.81g, 27.62 mmol) and methyl iodide (3.08g, 21.71 mmol) and stirred at RT overnight. The reaction mixture was diluted with water (100ml), extracted with ethyl acetate (2x50mL), dried over sodium sulphate and concentrated to afford the title compound (3.0g, 93.75percent). 1HNMR (CDCI3, 300MHz): δ 8.46-8.44 (d, 1H), 7.71-7.68 (d, 1H), 7.20-7.15 (m, 1H), 2.81 (s, 3H). LCMS: m/z: 167.0(M+1) +. |
93.75% | With potassium carbonate In ethyl acetate at 20℃; | To a stirred solution of oxazolo[4,5-b]pyridine-2- thiol (3.0 g, 19.73 mmol) in ethyl acetate (30 mL) was added potassium carbonate (3.81 g, 27.62 mmol) and methyl iodide (3.08 g, 21.71 mmol) and stirred at RT overnight. The reaction mixture was diluted with water (100 ml), extracted with ethyl acetate (2x50 mL), dried over sodium sulphate and concentrated to afford the title compound (3.0 g, 93 .75percent).10208] ‘HNMR (CDC13, 300 MHz): ö 8.46-8.44 (d, 1H),7.71-7.68 (d, 1H), 7.20-7.15 (m, 1H), 2.81 (s, 3H). LCMS:mlz: 167.0 (M+1)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With potassium carbonate In N,N-dimethyl-formamide for 2 h; | 2-(Mβthv)thio)ri,31oxazolor4,5-biPyridine; A 250 mL RB flask, equipped with a magnetic stirring bar and nitrogen gas inlet, was charged with [1,3]oxazolo[4,5-b]pyridine-2(3H)-thione (5.00 g, 32.9 mmol), potassium carbonate (4.54 g, 32.8 mmol), and 80 mL of anhydrous DMF. Then iodomethane (2.45 mL, 5.57 g, 39.3 mmol) was added dropwise to the stirring reaction mixture under nitrogen. The mixture was stirring for 2 h, then diluted with 300 mL of water, and extracted with EtOAc (4x150 mL). The combined organic extract was washed with water (3x100 mL), then with brine (100 mL), dried over Na2SO4 and evaporated to give 4.53 g (83 percent) of 2- (methylthio)[1,3]oxazolo[4,5-b]pyridine as a tan solid. LCMS m/z (M+H): 167.1. 1H NMR (300 MHz, DMSO-d6): δ 8.44 (1H), 8.08 (1H), 7.35 (1H), 2.81 (3H). |
[ 55749-33-2 ]
4-Methoxy-6-methyl-2-(methylthio)pyrimidine
Similarity: 0.55
[ 250726-39-7 ]
Ethyl 2-(methylthio)pyrimidine-4-carboxylate
Similarity: 0.51
[ 116081-18-6 ]
6-Bromo-2-methyloxazolo[5,4-b]pyridine
Similarity: 0.63
[ 211949-57-4 ]
Oxazolo[4,5-b]pyridine-2-thiol
Similarity: 0.54