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CAS No. : | 4897-25-0 | MDL No. : | MFCD00233664 |
Formula : | C4H4ClN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OSJUNMSWBBOTQU-UHFFFAOYSA-N |
M.W : | 161.55 | Pubchem ID : | 21010 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.32 |
TPSA : | 63.64 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) : | -7.07 cm/s |
Log Po/w (iLOGP) : | 1.02 |
Log Po/w (XLOGP3) : | 0.3 |
Log Po/w (WLOGP) : | 0.98 |
Log Po/w (MLOGP) : | -0.49 |
Log Po/w (SILICOS-IT) : | -0.97 |
Consensus Log Po/w : | 0.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.33 |
Solubility : | 7.48 mg/ml ; 0.0463 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.2 |
Solubility : | 10.2 mg/ml ; 0.0632 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.78 |
Solubility : | 26.6 mg/ml ; 0.164 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.06 |
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 |
---|---|---|
62% | at 100℃; for 3.41667 h; Inert atmosphere; Cooling with ice | A solution of 1-methyl-5-chlorimidazole (57.0 g, 0.50 mol) and diluted nitric acid (690 ml, 1.15 mol) was concentrated to dryness. The obtained light-yellow oil (131.40 g) was added dropwise over 85 min in a nitrogen atmosphere to 214 ml ice-cold, concentrated sulfuric acid. Stirring subsequently took place for 2 h at 100° C. in a nitrogen atmosphere. The reaction solution was poured onto 21 of ice and the resultant precipitate was sucked out. This was washed neutral with ice water. 1-methyl-5-chloro-4-nitro-imidazole was obtained as white crystals (45.3 g, 62percent). Melting point: 147.5-148.9° C. 1H NMR (400 MHz, d6-DMSO): δ=7.50 (s, 1H, 2-H), 3.72 (s, 3H, CH3) 13C NMR (100 MHz, d6-DMSO): δ=142.4 (C-4), 134.6 (C-2), 119.6 (C-5), 32.9 (CH3). |