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CAS No. : | 1664-57-9 | MDL No. : | MFCD01310835 |
Formula : | C9H9NO4 | Boiling Point : | 379.4°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 195.17 g/mol | Pubchem ID : | 2760224 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.62 |
TPSA : | 83.12 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.18 cm/s |
Log Po/w (iLOGP) : | 1.14 |
Log Po/w (XLOGP3) : | 1.84 |
Log Po/w (WLOGP) : | 1.61 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | -0.25 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.26 |
Solubility : | 1.07 mg/ml ; 0.00547 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.21 |
Solubility : | 0.121 mg/ml ; 0.000622 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.97 |
Solubility : | 2.12 mg/ml ; 0.0108 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
72% | With formic acid; triethylamine In N,N-dimethyl-formamideLarge scale | General procedure: NEt3 (56.6 g, 0.56 mol) was added dropwise to stirred formicacid (64.4 g, 1.4 mol) at 5 8C. To the resulting reagent were addedDMF (150 ml), Meldrum’s acid (57.6 g, 0.4 mol) and aldehyde 2a–c(60.4 g, 0.4 mol). The reaction mixture was heated at reflux for 4 h.The solvent was evaporated under vacuum.The residue was triturated with water (1000 ml) and acidifiedwith conc. aq HCl to pH = 2. The formed product was filtered off,dried on air, and crystallized from EtOAc (3a) or CCl4 (3b,c) toobtain the pure material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | Stage #1: With water; sodium hydroxide In ethanolReflux Stage #2: With hydrogenchloride In water |
To a solution of Intermediate 79 (48.76 g, 0.23 mol) in ethanol (50 mL) was added sodium hydroxide 2N (400 mL). The mixture was refluxed overnight. The crude reaction was cooled and the aqueous phase was treated with hydrochloric acid and extracted with ether. The solvent was removed under reduced pressure obtaining an oil, which was purified by column chromatography with silica gel, eluding with methylene chloride/methanol (98:2). The title compound was obtained as a solid (8.13 g, 18percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | Stage #1: With sodium azide; sulfuric acid In chloroform at 50℃; for 4 h; Stage #2: With potassium carbonate In chloroform |
To a solution of Intermediate 80 (7.75 g, 39.71 mmol) in sulphuric acid (19 mL) was added chloroform (10 mL). The mixture was stirred at 50°C and sodium azide (3.8 g, 58.45 mmol) was slowly added (addition time: 2 hours). The reaction was stirred at 50°C for 2 hours. The crude was poured into potassium carbonate (40 g) to neutralize the reaction, then water was added (30 mL) and the crude was extracted with ethyl acetate. The crude was purified by column chromatography with silica gel, eluding with methylene chloride/methanol (from 98:2 to 9:1) to give the title compound as an oil (3.92 g, 59percent). |
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