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CAS No. : | 1190965-20-8 | MDL No. : | MFCD20921940 |
Formula : | C12H15Cl2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NFTNNBIFCJHYIW-UHFFFAOYSA-N |
M.W : | 260.16 | Pubchem ID : | 57346981 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 71.03 |
TPSA : | 21.26 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.49 |
Log Po/w (WLOGP) : | 2.61 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 3.37 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.3 |
Solubility : | 0.131 mg/ml ; 0.000502 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.58 |
Solubility : | 0.682 mg/ml ; 0.00262 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.46 |
Solubility : | 0.009 mg/ml ; 0.0000346 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
Stage #1: 5-chloro-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.333333h; Stage #2: α-bromo-N-(4-chlorophenyl)propionamide In N,N-dimethyl-formamide at 0 - 20℃; | 3 Example 3: 2-(5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)-N-(4-chlorophenyl)propanamide (3) A mixture of NaH (36 mg, 1.50 mmol) and 5-chloro-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride (130 mg, 0.50 mmol) in DMF (3 ml_) was stirred at 0°C for 20 min. A solution of 2-bromo-N-(4-chlorophenyl)propanamide (Int 21) in DMF was added dropwise at 0°C and the mixture was stirred at rt overnight. The mixture was diluted with water (20 ml_) and extracted with EtOAc (3 x 30 mL). The combined organic layers were washed with brine (30 mL), dried over Na2S04, filtered and concentrated to dryness. The residue was purified by preparative HPLC to give the title compound as a white solid. 1H NMR (500 MHz, DMSO-de): d ppm 9.97 (s, 1H), 7.73-7.71 (m, 2H), 7.39- 7.31 (m, 5H), 4.94 (s, 2H), 3.38-3.33 (m, 1H), 2.78-2.64 (m, 3H), 2.54-2.51 (m, 1H), 1.99-1.95 (m, 2H), 1.65-1.62 (m, 2H), 1.21 (d, J = 6.9 Hz, 3H). MS (ESI): 405.2 [M+H]+. |
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