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CAS No. : | 80936-82-9 | MDL No. : | MFCD06804487 |
Formula : | C8H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | URSADVDNUKPSIK-UHFFFAOYSA-N |
M.W : | 137.18 | Pubchem ID : | 15212002 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.7 |
TPSA : | 35.25 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 1.6 |
Log Po/w (XLOGP3) : | 0.83 |
Log Po/w (WLOGP) : | 1.27 |
Log Po/w (MLOGP) : | 1.21 |
Log Po/w (SILICOS-IT) : | 1.43 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.53 |
Solubility : | 4.09 mg/ml ; 0.0298 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.15 |
Solubility : | 9.65 mg/ml ; 0.0703 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.54 |
Solubility : | 0.396 mg/ml ; 0.00288 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P273 | UN#: | N/A |
Hazard Statements: | H302-H412 | 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 hydrogen In methanol at 20℃; for 1.5 h; | General procedure: A mixture of 2a (243mg, 1mmol) and 1percent Pd/Ni bimetallic catalyst (73mg, 30wtpercent) in MeOH (10mL) was stirred under H2 at room temperature and atmospheric pressure (on an atmospheric pressure hydrogenation apparatus) until the absorption of hydrogen ceased (90 min). After the catalyst was removed off by a magnetic stirring bar, the solution was evaporated on a rotavapor to give the product 1a as yellowish oil (210mg, 98percent), which is pure enough for 1H and 13C NMR determinations. IR (KBr) v 3372, 1623, 1519, 1233cm−1; 1H NMR (CDCl3, 400MHz) δ 7.26–7.20 (m, 2H), 7.06 (d, 2H, J=11.0Hz), 6.87 (d, 2H, J=11.0Hz), 6.69 (d, 2H, J=11.0Hz), 4.90 (s, 2H), 3.69 (s, 2H), 2.28 (s, 3H); 13C NMR (CDCl3, 100MHz) δ 156.8, 146.3, 129.7 (2C), 126.8, 115.0 (2C), 114.6 (2C), 70.1, 20.4. HRMS (ESI-TOF) (m/z): calcd for C14H15NO, [M+Na]+: 236.1046, found: 236.1044. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With ammonium hydroxide; copper(l) iodide; caesium carbonate In N,N-dimethyl-formamide; acetylacetone at 100℃; for 5 h; Sealed tube | 5.3a (1.9 g, 9.45 mmoi, 1.0equiv), CuI (0.180 g, 0.94 mmoi, 0.1 equiv), acetyi acetone (0.95 g, 9.45 mmoi, 1.0 equiv) and C52CO3 (6.15 g, 18.9 mmoi, 2.0 equiv) were suspended in N,N-dimethyiformamide (28mL) in sealed tube and ammonium hydroxide (2.18 mL, 5.67 mmol, 6.0 equiv) was added and the reaction mixture was stirred at 100 °C for 5 hours. The reaction mixture was quenched with water and extracted with EtOAc. The organic layer was washed with brine, dried over sodium sulfate and concentrated to afford a residue. The residue was purified by silica gel column chromatography (0.7 percent MeOH in dichloromethane) to afford product 5.3b (1.1 g, 85 percent yield). LCMS (mlz): 138.2 [M+H]. 1H NMR (400 MHz, DMSO) 6 6.96 (d, J = 8.1 Hz, 2H), 6.52 (d, J 8.1 Hz, 2H), 5.06 (s, 2H), 4.18 (s, 2H), 3.19 (s, 3H). |
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