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CAS No. : | 955400-08-5 | MDL No. : | MFCD18425620 |
Formula : | C6H14ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ROHMLTGBCWLCIW-UHFFFAOYSA-N |
M.W : | 167.63 | Pubchem ID : | 22342940 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.69 |
TPSA : | 30.49 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.22 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.14 |
Log Po/w (WLOGP) : | 0.04 |
Log Po/w (MLOGP) : | -0.31 |
Log Po/w (SILICOS-IT) : | 0.82 |
Consensus Log Po/w : | 0.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.84 |
Solubility : | 24.5 mg/ml ; 0.146 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.34 |
Solubility : | 77.2 mg/ml ; 0.461 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.05 |
Solubility : | 15.0 mg/ml ; 0.0897 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.2 |
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 |
---|---|---|
(35)-3-Methoxymethylmorpholine hydrochloride mp: 150-152 C. [alpha]D27: -14.70 (C=0.50, MeOH) IR (KBr): 2964, 2947, 2929, 2887, 2833, 2810, 2789, 2765, 2727, 2698, 2490, 1450, 1311, 1194, 1136, 1111, 1095, 1041 cm-1 NMR (DMSO-d6, delta): 2.94-3224 (2H, m), 3.31 (3H, s), 3.38-3.75 (5H, m), 3.84-3.96 (2H, m), 9.45 (2H, br s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride; In 1,2-dichloro-ethane; at 55.0℃; for 5.0h; | To a 100 ml flask was added (((1S,3?R,6?R,TS,8?E,11?S,12R)-6-chioro- ii?. 12?-dimethyi-13?, I 3-dioxido-1 5-oxo-3,4-dihydro-2H-spiro[naphthaiene-i,22?-[2ojoxa[ I 3thia[i , l4idiazatetracycio[14.7.203?6.0?9?24jpentacosa[8. 16,1 8,24jtetrae ni-T-yl)oxy)acetaidehyde (from Example 527, Step 1) (10 mg, 0016 mmoi), DCE (2 in), 3-(nethoxymethyi)morphoiine hydrochloride (Frontier Scientific, Logan. UT)( 11 mg, 0.064 mmol), and sodium triacetoxyborohydride (17 ing, 0080 mrnoi). The reaction was stirred at 55 for 5 hours at which time thereaction was quenched with 0,5 ml of MeOH and 100 ml of saturated sodium bicarbonate. The aqueous solution was extracted with 300 ml of EtOAc and the EtOAc layer was washed with l0() ml of brine. The organic layer was dried over sodium sulfate, filtered and the solvent removed by rotary evaporation. The crude product was purified by reversed phase preparatory HPLC (Geminiml Prep Cu 5I.im column; Phenomenex, Torrance, CA; gradient elution of 10% to 90% MeCN in water, where both solvents contain 0.1% TFA, 45 minute method) to give a 1:1mixture of the title compounds (1.8 mg, 2.4 imoI, 15% yield) as a white film. ?H NMR(400MHz, CD2CI2) oe 8.11 (br. s., IH), 7.70 (d,J=8.6Hz, IH), 7.17 (dd, J:::2.2, 8.5 Hz, 11-1), 7.09 (d, J=2.3 Hz, 11-1), 6.91 (s, 21-1), 6.83 (s, 11-1), 5.98 5.77 (iii. 1H). 5.62 - 5.45 (m, IH), 4.26 (d, J:::7,4 Hz, 1H), 4,08 (s, 2H), 4,01 3.89 (m, 4H), 3.88 - 3,73 (m, 5H), 3.69 (d, J=14.5 Hz, 2H), 3.64 3.43 (in, 4H), 337 (in,1.5H), 3.36 (in, 1.5H), 3.24 (d, J=14.3 Hz, 2H), 3.04 (dcl, J=10.1, 15.4 Hz, 1H),2.84 - 2.69 (in, 2H), 2.49 2.39 (in, 11-1), 2.38 - 2.26 (m, 1H), 2.23 1.89 (in, 61-I).1.88 - 1.75 (m, 311), 1.75 - 1.62 (mi. 1H). 1.45 (d, J:::7.O Hz,3H), 1.42 - 1.35 (in,1H), 1.08-0.91 (m, 3H). m/z (ESI, +ve ion) 756.4 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2% | With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 20.0℃; for 0.5h; | General procedure: To a solution of compound R or V (1 equiv.) in DMA (0.1 M) were added compound B (1 .3 equiv.), diisopropylethylamine (3 equiv.) and BOP (1.5 equiv.). The reaction mixture was stirred 30min at rt. The reaction mixture was diluted with AcOEt, washed with water and brine, dried over magnesium sulfate, then concentrated. The resulting crude mixture was purified by flash chromatography to afford compound F or K. |
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