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CAS No. : | 6487-99-6 | MDL No. : | MFCD02667723 |
Formula : | C9H13NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IGGVZLIHUYNMNQ-UHFFFAOYSA-N |
M.W : | 151.21 | Pubchem ID : | 2560326 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.41 |
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) : | -6.16 cm/s |
Log Po/w (iLOGP) : | 2.1 |
Log Po/w (XLOGP3) : | 1.5 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 1.77 |
Consensus Log Po/w : | 1.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.93 |
Solubility : | 1.78 mg/ml ; 0.0118 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.85 |
Solubility : | 2.15 mg/ml ; 0.0142 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.96 |
Solubility : | 0.167 mg/ml ; 0.0011 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
43% | (a) 1-[carbazolyl-(4)-oxy]-3-[2-(3-methylphenoxy)-ethylamino]-propan-2-ol yield 43% of theory: m.p. 129-130 C., from 4-(2,3-epoxypropoxy)-carbazole and 2-(3-methylphenoxy)-ethylamine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl acetamide; N,N-dimethyl-formamide; at 20℃; | A solution of Example lB (25 mg, 0.08 mmol) in N,N-dimethylformamide (1.0 mL) was treated with a solution of 2-(3H-[ 1 ,2,3jtriazolo[4,5-b jpyridin-3-yl)-1 ,1,3,3- tetramethylisouronium hexafluorophosphate(V) (35 mg, 0.09 mmol) in N,Ndimethylformamide (0.5 mL). Then a solution of <strong>[6487-99-6]2-(m-tolyloxy)ethanamine</strong> (12 mg, 0.08mmol) in N,N-dimethylacetamide (0.15 mL) was added followed by N,Ndiisopropylethylamine (0.037 mL, 0.21 mmol). The reaction was shaken at ambient temperature overnight and purified by HPLC (2-coupled C8 5 im 100 A columns 30 mm x 75 mm each, flow rate of 50 mL/minute, 5-90% gradient of acetonitrile in buffer (0.1% trifluoroacetic acid in water)) to provide the title compound. ?H NMR (400 MHz, DMSOd 6/D20, temperature = 27 C) oe ppm 8.06 (t, J= 5.7 Hz, 1H), 7.36- 7.29 (m, 2H), 7.15 (t, J 8.0 Hz, 1H), 7.01 - 6.93 (m, 2H), 6.77 - 6.68 (m, 3H), 4.40 (s, 2H), 3.95 (t, J 5.9 Hz, 2H),3.43 -3.31 (m, 2H), 2.25 (s, 3H), 2.17 (s, 6H). MS (APCI+) m/z 429.2 (M+H). | |
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl acetamide; N,N-dimethyl-formamide; at 20℃; | A solution of Example IB (25 mg, 0.08 mmol) in N,N-dimethylformamide (1.0 mL) was treated with a solution of 2-(3H-[l ,2,3]triazolo[4,5-]pyridin-3-yl)- l, 1 ,3,3- tetramethylisouronium hexafluorophosphate(V) (35 mg, 0.09 mmol) in N,N-dimethylformamide (0.5 mL). Then a solution of <strong>[6487-99-6]2-(m-tolyloxy)ethanamine</strong> (12 mg, 0.08 mmol) in N,N- dimethylacetamide (0.15 mL) was added followed by N,N-diisopropylethylamine (0.037 mL, 0.21 mmol). The reaction was shaken at ambient temperature overnight and purified by HPLC (2-coupled C8 5 mupiiota 100 A columns 30 mm x 75 mm each, flow rate of 50 mL/minute, 5-90% gradient of acetonitrile in buffer (0.1 % trifluoroacetic acid in water)) to provide the title compound. JH NMR (400 MHz, DMSO- |
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