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CAS No. : | 17289-20-2 | MDL No. : | MFCD01567300 |
Formula : | C6H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AKDPLDCXQNEMCL-UHFFFAOYSA-N |
M.W : | 140.14 | Pubchem ID : | 2736896 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.77 |
TPSA : | 44.12 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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | 0.2 |
Log Po/w (WLOGP) : | 0.21 |
Log Po/w (MLOGP) : | -0.43 |
Log Po/w (SILICOS-IT) : | 0.16 |
Consensus Log Po/w : | 0.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.07 |
Solubility : | 11.8 mg/ml ; 0.0846 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.69 |
Solubility : | 28.9 mg/ml ; 0.206 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.85 |
Solubility : | 20.0 mg/ml ; 0.143 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
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 |
---|---|---|
75% | With sulfuric acid; dimethyl sulfate In methanol; water; acetic anhydride | EXAMPLE 1 Preparation of 1-methylimidazole-5-carboxylic acid Over a period of 1 h 252 g (2 mol) of dimethyl sulfate was added dropwise to a solution of 112 g (1 mol) of imidazole-4(5)-carboxylic acid in 200 ml of acetic anhydride at a temperature of 110° C. The mixture was heated under reflux for a further 3 h, then the volatile components were removed by distillation. To characterize the 1-methylimidazole-5-carboxylic acid it was converted into its methyl ester, as follows. The residue obtained as described above was refluxed with 300 ml of methanol and 150 ml of concentrated sulfuric acid for 2 h, then the excess methanol was distilled off. The residue was diluted with 250 ml of water, neutralized with concentrated ammonia solution, and extracted with methylene chloride. After the extract had been dried and freed from solvent in vacuo, 105.1 g of methyl 1-methylimidazole-5-carboxylate, m.p. 44°-46° C., was obtained, an overall yield of 75percent. 1 H-NMR (CDCl3): 3.86 ppm (s, 3H), 3.91 ppm (s, 3H), 7.58 ppm (s, 1H), 7.72 ppm (s, 1H). 13 C-NMR (CDCl3): 34.0 ppm, 51.4 ppm, 123.1 ppm, 137.6 ppm, 142.6 ppm, 160.8 ppm (all signals s). |
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