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CAS No. : | 57012-20-1 | MDL No. : | MFCD02682037 |
Formula : | C6H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GUJDKMVLHCJODO-UHFFFAOYSA-N |
M.W : | 126.16 | Pubchem ID : | 2776363 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 34.58 |
TPSA : | 38.05 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) : | -7.23 cm/s |
Log Po/w (iLOGP) : | 1.19 |
Log Po/w (XLOGP3) : | -0.22 |
Log Po/w (WLOGP) : | 0.07 |
Log Po/w (MLOGP) : | -0.16 |
Log Po/w (SILICOS-IT) : | 0.59 |
Consensus Log Po/w : | 0.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.83 |
Solubility : | 18.7 mg/ml ; 0.148 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.12 |
Solubility : | 95.3 mg/ml ; 0.755 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.97 |
Solubility : | 13.5 mg/ml ; 0.107 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
34% | With dipyridinium dichromate In dichloromethane at 25℃; for 16 h; | Step 2: Preparation of 2,5-dimethyl-2H-pyrazole-3-carbaldehyde (15) A mixture of compound 14 (3 grams, 23.8 mmol) and pyridinium dichromate (13.4 grams, 35.7 mmol) in dichloromethane (100 mL) was stirred at 25° C. under nitrogen atmosphere for 16 hours. The reaction mixture was then filtered. The filtrate was collected, dried over anhydrous Na2SO4 and concentrated under reduced pressure. The crude thus obtained was passed through the silica gel to afford the desired compound 2,5-dimethyl-2H-pyrazole-3-carbaldehyde (15) 1 gram as a brown solid. Yield: 34percent; 1H NMR (200 MHz, CDCl3): δ 9.8 (s, H), 6.6(s, H), 4.1 (s, 3H), 2.3 (s, 3H). Mass (CI method, i-butane): 125 (M+1, 100percent); IR: νmax (KBr, cm-1): 1688. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 2 - 3 h; | Step 1: Preparation of (2,5-dimethyl-2H-pyrazolo-3yl)-methanol (14) To a solution of compound 13 (4.5 grams, 24.7 mmol) in THF (60 mL) was added lithiumaluminumhydrade (LiAlH4) (1.22 grams, 321 mmol) in 3-4 portions at 0° C. under nitrogen atmosphere. The resulting mixture was stirred at the same temperature for 2-3 hours and then the excess of LiAlH4 was quenched by adding a saturated solution of sodium sulfate. The mixture was filtered and the residue was washed with ethyl acetate. The filtrates were collected, combined and concentrated under reduced pressure to afford the desired compound (2,5-dimethyl-2H-pyrazolo-3yl)-methanol (14) 3 grams as a brown solid. Yield : 86percent; 1H NMR (200 MHz, CDCl3): δ 6.0 (s, H), 4.57 (d, J=5.9 Hz, 2H), 3.8 (s, 3H), 3.16 (s, OH), 2.24 (s, 3H); Mass (CI method, i-butane): 127 (M+1, 100percent); IR: νmax (KBr, cm-1): 3281. |
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