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CAS No. : | 1408334-75-7 | MDL No. : | MFCD16619492 |
Formula : | C5H7IN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BQTYRYUORKTCJO-UHFFFAOYSA-N |
M.W : | 238.03 | Pubchem ID : | 57886737 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.17 |
TPSA : | 38.05 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) : | -7.66 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 0.13 |
Log Po/w (WLOGP) : | 0.48 |
Log Po/w (MLOGP) : | 0.46 |
Log Po/w (SILICOS-IT) : | 1.03 |
Consensus Log Po/w : | 0.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.68 |
Solubility : | 5.01 mg/ml ; 0.021 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.49 |
Solubility : | 77.9 mg/ml ; 0.327 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.6 |
Solubility : | 5.97 mg/ml ; 0.0251 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
64% | Stage #1: With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 1 h; Stage #2: at 0 - 65℃; for 72 h; |
Preparation 57: 2-(4-iodo-1 H-pyrazol-1 -yl)ethanol A solution of 4-iodo-1 H-pyrazole (4.50 g, 23.20 mmol) in DMF (45 mL) was treated with sodium hydride (60percent w/w, 1 .42 g, 35.5 mmol) at 0°C and stirred at room temperature. After 1 hour the resulting mixture was treated with 2-bromoethanol (2.5 mL, 35.2 mmol) at 0°C. The resulting mixture was heated to 65 °C for 3 days. The reaction quenched with brine/EtOAc and the aqueous layer extracted with EtOAc. The combined organic layers were washed with water, brine, dried and concentrated. The residue was purified by silica gel column chromatography eluting with 0 to 50percent EtOAc in cyclohexane to give the title compound (3.55 g, 64percent). 1 H NMR (500 MHz, CDCI3): δ 7.55 (s, 1 H), 7.52 (s, 1 H), 4.32 - 4.22 (m, 2H), 4.04 - 3.95 (m, 2H), 2.79 - 2.68 (br m, 1 H). LCMS (ESI) Rt = 1 .50 minutes MS m/z 238 [M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | at 125℃; for 24 h; | a. 2-(4-Iodo-pyrazol-1-yl)-ethanol (Intermediate Aa) A solution of 4-iodopyrazole (14.3 g, 73.9 mmol) and ethylene carbonate (6.83g, 77.6 mmol) in DMF (50 mL) was stirred at 125° C. for 24 h. The cooled solution was concentrated under vacuum to leave a brown oil. The residue was purified by FCC using 30-70percent EtOAc in DCM to give the title compound (9.36 g, 53percent). LCMS (Method 3): Rt 2.24 min, m/z 239 [MH+]. |
53% | at 125℃; for 24 h; | A solution of 4-iodopyrazole (14.3 g, 73.9 mmol) and ethylene carbonate (6.83g, 77.6 mmol) in DMF (50 mL) was stirred at 125 °C for 24 h. The cooled solution was concentrated under vacuum to leave a brown oil. The residue was purified by FCC, using 30-70percent EtOAc in DCM, to give the title compound (9.36 g, 53percent). LCMS (Method 3): Rt 2.24 min, m/z 239 [MH+]. |
53% | at 125℃; for 24 h; | A solution of 4-iodopyrazole (14.3 g, 73.9 mmol) and ethylene carbonate (6.83g, 77.6 mmol) in DMF (50 mL) was stirred at 125°C for 24 h. The cooled solution was concentrated under vacuum to leave a brown oil. The residue was purified by FCC using 30-70percent EtOAc in DCM to give the title compound (9.36 g, 53percent). LCMS (Method 3): Rt 2.24 min, m/z 239 [MH+]. |
53% | at 125℃; for 24 h; | A solution of 4-iodopyrazole (14.3 g, 73.9 mmol) and ethylenecarbonate (6.83g, 77.6 mmol) in DMF (50 mL) was stirred at 125 °C for 24 h.The cooled solution was concentrated under vacuum to leave a brown oil. Theresidue was purified by FCC, using 30-70percent EtOAc in DCM, to give the titlecompound (9.36 g, 53percent). |
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