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CAS No. : | 90724-57-5 | MDL No. : | MFCD07440095 |
Formula : | C6H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YIVHOQIKHMTVRG-UHFFFAOYSA-N |
M.W : | 125.13 | Pubchem ID : | 7140352 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 32.72 |
TPSA : | 53.09 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) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 0.89 |
Log Po/w (XLOGP3) : | 0.94 |
Log Po/w (WLOGP) : | 1.02 |
Log Po/w (MLOGP) : | 0.02 |
Log Po/w (SILICOS-IT) : | 1.22 |
Consensus Log Po/w : | 0.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.55 |
Solubility : | 3.5 mg/ml ; 0.028 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.64 |
Solubility : | 2.86 mg/ml ; 0.0228 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 5.92 mg/ml ; 0.0473 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.27 |
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 |
---|---|---|
77% | Stage #1: With water; sodium hydroxide In methanol at 20 - 60℃; Stage #2: With hydrogenchloride In water |
PREPARATION 123-Methyl-1W-pyrrole-2-carboxylic acid 2.0 g (14.37 mmol) of methyl 3-methyl-1 H-pyrrole-2-carboxylate (purchased from Otava Chemicals.(R)., cat. no.1056278) were dissolved in 50 mL of methanol and 21.5 mL of a 2N aqueous solution of sodium hydroxide were added. The mixture was stirred at room temperature overnight and then at 60 °C for 20 hours. Then the methanol was evaporated in vacuum and the remaining aqueous solution was neutralized with 21.5 mL of a 2N solution of hydrochloric acid. The product was extracted with a 95:5 mixture of chloroform/methanol and the organic phase was washed with brine, dried over magnesium sulphate, filtered and evaporated under vacuum. 1.38 g (77percent yield) of the title compound was obtained as a brown solid.LRMS (m/z): 126 (M+1 )+.1H NMR (400 MHz, DMSO) δ 12.06 (s, 1 H), 1 1.30 (s, 1 H), 6.84 - 6.75 (m, 1 H),6.02 - 5.93 (m, 1 H), 2.24 (s, 3H). |
77% | Stage #1: With water; sodium hydroxide In methanol at 20 - 60℃; Stage #2: With hydrogenchloride In water |
PREPARATION 12 3-methyl-1H-pyrrole-2-carboxylic acid 2.0 g (14.37 mmol) of methyl 3-methyl-1H-pyrrole-2-carboxylate (purchased from Otava Chemicals.(R)., cat. no.1056278) were dissolved in 50 mL of methanol and 21.5 mL of a 2N aqueous solution of sodium hydroxide were added. The mixture was stirred at room temperature overnight and then at 60 ºC for 20 hours. Then the methanol was evaporated in vacuo and the remaining aqueous solution was neutralized with 21.5 mL of a 2N solution of hydrochloric acid. The product was extracted with a 95:5 mixture of chloroform/methanol and the organic phase was washed with brine, dried over magnesium sulphate, filtered and evaporated under vacuum. 1.38 g (77percent yield) of the title compound were obtained as a brown solid. LRMS (m/z): 126 (M+1)+. 1H NMR (400 MHz, DMSO) δ 12.06 (s, 1H), 11.30 (s, 1H), 6.84 - 6.75 (m, 1H), 6.02-5.93 (m, 1H), 2.24 (s, 3H). |
77% | With sodium hydroxide In methanol; water at 60℃; | Methyl 3-methyl-1 H-pyrrole-2-carboxylate (10 g, 0.07 mol) was dissolved in 200 mL methanol and a solution of sodium hydroxide (2N, 108 ml_, 0.22 mol) was added. The mixture was heated at 60 °C overnight. The solvent was evaporated and the residue was acidified to pH 2-3 with 2N hydrochloric acid. A white precipitate was formed and was filtered and washed with cool water. The solid was dried in the oven to give 6.97 g (77percent yield) of the desired compound. Purity 100percent. LRMS (m/z): 126 (M+1 )+ |
77% | With sodium hydroxide In methanol at 60℃; | Methyl 3-methyl-1 /-/-pyrrole-2-carboxylate (10 g, 0.07 mol, purchased at Aurora Building Blocks, reference number A00.567.027) was dissolved in 200 mL methanol and a solution of sodium hydroxide (2N, 108 mL, 0.22 mol) was added. The mixture was heated at 60 °C overnight. The solvent was evaporated and the residue was acidified to pH 2-3 with 2N hydrochloric acid. A white precipitate was formed and filtered and washed with cool water. The solid was dried in a vacuum oven to give 6.97 g (77percent yield) of the desired compound. Purity 100percent.LRMS (m/z): 126 (M+1 )+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With sodium hydroxide In ethanol; water at 20℃; | 10.0 g (65.3 mmol) of ethyl 3-methyl-1 H-pyrrole-2-carboxylate (purchased from Astatech®, cat. no. 59362) was dissolved in 200 ml of ethanol. 150 ml of a 2 M solution of sodium hydroxide were added and the resulting solution was stirred at room temperature overnight. The organics were removed under reduced pressure and the resulting aqueous solution was neutralized with a 5 M solution of hydrochloric acid. A white solid precipitated, which was filtered, washed with water and dried in the oven. 6.80 g (83percent yield) of the title compound were obtained. LRMS (m/z): 126 (M+1 )+. |
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