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CAS No. : | 136944-79-1 | MDL No. : | MFCD09473436 |
Formula : | C5H5IN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZRVNKQJWKJVSSF-UHFFFAOYSA-N |
M.W : | 252.01 | Pubchem ID : | 15126157 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.58 |
TPSA : | 54.98 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) : | -7.09 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 1.05 |
Log Po/w (WLOGP) : | 0.8 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.3 |
Solubility : | 1.26 mg/ml ; 0.00499 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.8 |
Solubility : | 4.04 mg/ml ; 0.016 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.27 |
Solubility : | 1.36 mg/ml ; 0.00541 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.95 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
61% | With N-iodo-succinimide; trifluoroacetic acid In acetonitrile at 20℃; for 3 h; | To a solution of lH-pyrazole-3-carboxylic acid methyl ester (0.5 g, 4.3 mmol, 1.1 eq) and NIS (0.97 g, 3.9 mmol, 1 eq) in CH3CN (15 mL) was added CF3COOH (0.1 mL). The mixture was stirred at rt for 3 h, and then concentrated. The resulting residue was partitioned between EtOAc and 5percent NaHC03. The organic layer was separated, dried over Na2S04, filtrated, and concentrated. The resulting residue was purified by chromatography on a silica gel column to give 4-iodo-lH-pyrazole-3-carboxylic acid methyl ester (0.61g, 61percent). |
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