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CAS No. : | 139755-99-0 | MDL No. : | MFCD02169703 |
Formula : | C8H12N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KOABFSONXOOIIH-UHFFFAOYSA-N |
M.W : | 168.19 | Pubchem ID : | 587797 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.03 |
TPSA : | 55.12 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) : | -6.42 cm/s |
Log Po/w (iLOGP) : | 1.58 |
Log Po/w (XLOGP3) : | 1.28 |
Log Po/w (WLOGP) : | 1.07 |
Log Po/w (MLOGP) : | 0.67 |
Log Po/w (SILICOS-IT) : | 0.8 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.8 |
Solubility : | 2.67 mg/ml ; 0.0159 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.54 mg/ml ; 0.00918 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.36 |
Solubility : | 7.33 mg/ml ; 0.0436 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302+H312+H332 | 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 |
---|---|---|
98% | With hydrogenchloride In water at 100℃; | The solution of I-03a (11 g, 56.12 mmol) in HCI (121 mL, 6 M) was heated to100 00 overnight. The reaction mixture was concentrated under vacuo and extracted with EA, washed with water and the organic layer was concentrated under vacuo to give I-04a (9.4 g, 98percent yield). ESI-MS (Mi-i): 169 calc. for 08H12N202: 168.1. |
98% | at 100℃; | Preparation of intermediate l-04a: 1 -Methyl-3-propyl-1 /-/-pyrazole-5- carboxylic acid The solution of l-03a (1 1 g, 56.12 mmol) in HCI (121 mL, 6 M) was heated to 100 °C overnight. The reaction mixture was concentrated under vacuo and extracted with EA, washed with water and the organic layer was concentrated under vacuo to give l-04a (9.4 g, 98percent yield). ESI-MS (M+1 ): 169 calc. for C8H12N2O2: 168.1 . |
96% | Stage #1: at 80℃; for 2 h; |
Step 4 2-Methyl-5-propyl-2H-pyrazole-3-carboxylic acid: 2-methyl-5-propyl-2H-pyrazole-3-carboxylic acid ethyl ester (29.4 g, 150 mmol) was suspended in 6N sodium hydroxide (120 mL, 720 mmol) and heated to 80° C. for 2 hours, cooled, diluted with water (100 mL) and acidified with 5N hydrochloric acid (200 mL) to give a precipitate which was filtered off and dried to give the title compound as a white solid (24.2 g, 96percent). 1H NMR (300 MHz, CDCl3) δ 6.76 (s, 1H), 4.17 (s, 3H), 2.63 (t, 2H, J=7.2 Hz), 1.70-1.68 (m, 2H), 0.98 (t, 3H, J=7.2 Hz); LC-MS: m/z=169 (M+H)+; |
90% | at 75℃; for 3 h; | Step 3: Synthesis of l-methyl-3-propyl-1H-pyrazole-5-carboxylic acid:-Ethyl 1-methyl-3-propyl-1H-pyrazole-5-carboxylate (19 gm 9.6 mini) was suspended in 6N NaOHsolution (48 ml 20.0 m.ml). The mixture was heated to 75 °C for 3 hours then cooled to 20 °C, diluted with 50 ml water and acidified with cone. HCI. Filtration gave the carboxylic acid as pale brown compound; Yield 90percent. 1H NMR (400 MHz, CDCI3) ö 9.15(br s 1H) 6.8 (s, 1H), 4.15(s, 3H) 2.50 (t, J7.6Hz 3H) 1.75 (m 2H) 0.98(tJ=7.6Hz3H). ppm. MASS: ESI [M + Na] : 191.09 |
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