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CAS No. : | 3449-48-7 | MDL No. : | MFCD00220361 |
Formula : | C13H13NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ITWUGZSJDMBOPH-UHFFFAOYSA-N |
M.W : | 199.25 | Pubchem ID : | 607984 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.31 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.12 |
TPSA : | 32.86 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.49 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 2.85 |
Log Po/w (WLOGP) : | 3.0 |
Log Po/w (MLOGP) : | 2.03 |
Log Po/w (SILICOS-IT) : | 4.07 |
Consensus Log Po/w : | 2.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.31 |
Solubility : | 0.0965 mg/ml ; 0.000484 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.2 |
Solubility : | 0.126 mg/ml ; 0.000633 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.67 |
Solubility : | 0.00423 mg/ml ; 0.0000212 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
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 |
---|---|---|
62% | With hydrogenchloride; acetic acid In methanol at 60℃; Inert atmosphere | To a solution of 1,2-cyclohexanedione (2243 mg, 20 mmol) and concentrated hydrochloric acid (13 mL) in acetic acid (40 mL), p-tolylhydrazine hydrochloride (1586 mg, 10 mmol) in methanol (25 mL) was added dropwise slowly over 10 min. After the addition, the resulting mixture was heated to 60 °C, and stirred overnight. The solvent was evaporated, and the residue was pH adjusted to weak alkaline with saturated NaHCO3. The mixture was extracted with AcOEt (3 * 20 mL). The combined organic extract was washed with brine, dried over anhydrous Na2SO4, and concentrated. The residue was purified by silica gel chromatography (petroleum ether/AcOEt, 12/1 v/v) to give intermediate 7 (1235 mg, 62percent) as a brown powder. The mixture of intermediate 7 (102 mg, 0.5 mmol), 4-phenylbutylamine (0.12 mL, 0.8 mmol) and catalytic p-TsOH in toluene (10 mL) was refluxed at 140 °C for 16 h with a Dean-Stark trap in place. The solvent was evaporated and the residue was dissolved in methanol. NaBH4 (177 mg) was then added at 0 °C. The solution was heated to 80 °C until TLC indicated the reaction was complete. The reaction was quenched with water and concentrated. Subsequently, the mixture was extracted with AcOEt twice and the combined organic layers were dried over anhydrous Na2SO4. After evaporation of the solvent, the resulting residue was purified by column chromatography on silica gel (petroleum ether/AcOEt, 4/1 v/v) to give compound 5 (123 mg, Yield: 72percent).1H NMR (300MHz, CDCl3) δ 8.23 (s, 1H), 7.33–7.27 (m, 2H), 7.26–7.23 (m, 1H), 7.23–7.11 (m, 4H), 6.99–6.92 (m, 1H), 3.97–3.85 (m, 1H), 2.89–2.77 (m, 1H), 2.71–2.63 (m, 4H), 2.63–2.59 (m, 1H), 2.44 (s, 3H), 2.28–2.14 (m, 1H), 2.08–1.95 (m, 1H), 1.83–1.65 (m, 4H), 1.63–1.48 (m, 4H). 13C NMR (125MHz, DMSO‑d6) δ 142.28, 136.74, 134.21, 128.29, 128.18, 127.10, 126.27, 125.57, 121.96, 117.38, 110.68, 108.76, 51.61, 46.07, 35.22, 29.72, 29.34, 28.92, 21.27, 20.89, 20.76. HR MS (ESI): calcd for C23H29N2 [M+ H]+; 333.2331; found 333.2328. |
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