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CAS No. : | 3222-49-9 | MDL No. : | MFCD00829036 |
Formula : | C7H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DJDHHXDFKSLEQY-UHFFFAOYSA-N |
M.W : | 137.14 | Pubchem ID : | 256208 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.16 |
TPSA : | 50.19 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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 0.98 |
Log Po/w (XLOGP3) : | 0.74 |
Log Po/w (WLOGP) : | 1.09 |
Log Po/w (MLOGP) : | -0.78 |
Log Po/w (SILICOS-IT) : | 1.17 |
Consensus Log Po/w : | 0.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.53 |
Solubility : | 4.01 mg/ml ; 0.0292 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 5.81 mg/ml ; 0.0424 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.76 |
Solubility : | 2.41 mg/ml ; 0.0175 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.11 |
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 |
---|---|---|
59.4% | With potassium permanganate In water at 25 - 45℃; for 20 h; | Step 1. Preparation of 5-methyl-nicotinic acid (B15-1): A solution of 3,5 lutidine (100 g, 934.57 mmol) in water at 25° C. was treated portion-wise over 5 hours with KMnO4 (221.1 g, 1401.86 mmol). The reaction mixture was then heated at 45° C. for about 20 hours. The reaction mixture was filtered and washed with water. The resultant filtrates were concentrated, and the resultant residue was diluted with ethanol (3*500 mL), boiled, and filtered. The filtrate was then concentrated under reduced pressure to provide B15-1 as a white solid. Yield: 76 g, 59.4percent. 1H NMR (D2O): δ 8.6-8.7 (s, 1H), 8.3-8.4 (m, 1H), 7.92 (s, 1H) and 2.3 (s, 3H). Mass: (M+1) 138 calculated for C7H7NO2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | at 60 - 65℃; Inert atmosphere | Example-1: Synthesis of 5-Methyl-nicotinic acid methyl ester (Formula-8) from 5-Methyl-nicotinic acid (Formula-7) Under nitrogen atmosphere, Thionyl chloride (110.0 ml; 1.50 moles) is added drop wise at 20-25°C to a suspension of 5-methyl nicotinic acid (100.0g; 0.73 moles) in methanol (500.0 ml) kept under nitrogen atmosphere at 20-25°C and heated the reaction mixture to 60-65°C for 2-3 hrs. On completion of the reaction is monitored by TLC. After completion of the reaction methanol is evaporated under reduced pressure to get a residue. Chilled water (150.0 ml) is added to the residue and pH of the reaction mass is adjusted to 7.0 using ammonia. The reaction mass is extracted using MDC (250.0 ml x 2). The organic layers were combined and washed with brine (150.0 ml), dried over anhydrous sodium sulfate and filtered. The filtrate is evaporated under reduced pressure to obtain the title intermediate compound (150.0 g; Yield=96percent) HPLC purity- 99.00percent |
96.5% | at 82℃; for 6.33333 h; | S1, Preparation of methyl 5-methyl nicotinate:According to the molar portion of a 5-methyl nicotinic acid,16 parts of methanol,Dropping 3 parts of thionyl chloride,Thionyl chloride was added dropwise within 20min,Warmed to 82 ° C,Insulation 6h,Dropping and insulation kept stirring process,Adjust the temperature to 55 ,Methanol and thionyl chloride were removed by evaporation under reduced pressure,Cool to room temperature,Add ice water to get solution A;In the ice bath,The pH of solution A was adjusted to 8 with aqueous ammonia,Add ethyl acetate extract,The ethyl acetate phase was added anhydrous sodium sulfate to dry to a moisture content of 0.3 wtpercentfilter,Take ethyl acetate phase by rotary evaporation to give methyl 5-methyl nicotinate; |
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