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CAS No. : | 890652-02-5 | MDL No. : | MFCD02855988 |
Formula : | C8H12N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AUAXPAUSORRXAT-UHFFFAOYSA-N |
M.W : | 152.19 | Pubchem ID : | 1149978 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.46 |
TPSA : | 34.89 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) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 0.92 |
Log Po/w (WLOGP) : | 1.41 |
Log Po/w (MLOGP) : | 0.44 |
Log Po/w (SILICOS-IT) : | 1.54 |
Consensus Log Po/w : | 1.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.5 |
Solubility : | 4.8 mg/ml ; 0.0315 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.24 |
Solubility : | 8.79 mg/ml ; 0.0577 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.93 |
Solubility : | 1.81 mg/ml ; 0.0119 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
194 mg | With sodium cyanoborohydride In 1,2-dichloro-ethane at 20℃; for 2h; Inert atmosphere; | Step 5. (3-isopropoxyphenyl)(piperidin-3-yl)methanone (200 mg, 0.768 mmol) and 5-methyl-1-propyl-1H-pyrazole-4-carbaldehyde (140 mg, 0.922 mmol) were added to a25-mL flask with stir bar and sealed under N2. DCE (3.8 mL) was added to give a yellow solution, then sodium triacetoxyborohydride (228 mg, 1.075 mmol) was added and the reaction was stirred at room temperature. After 2 h, the reaction was diluted with halfsaturatedaq. NaHCO3 (approximately 40 mL) and EtOAc (approximately 40 mL). Thel ayers were separated and the combined organic layers were washed with aqueous NaHCO3 (1 x 20 mL), then brine (1 x 20 mL), dried over Na2SO4, filtered, and concentrated. Purification by column chromatography provided 13a as colorless oil, 194 mg, 66% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With hydroxylamine hydrochloride; potassium hydroxide In ethanol; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium hydroxide; hydroxylamine hydrochloride / ethanol; water 2: acetic anhydride / 1 h / Reflux |
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