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CAS No. : | 62718-28-9 | MDL No. : | MFCD06658488 |
Formula : | C7H14N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BTVJTKWOCSGJDQ-UHFFFAOYSA-N |
M.W : | 142.20 | Pubchem ID : | 339011 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.37 |
TPSA : | 46.33 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) : | -7.43 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | -0.37 |
Log Po/w (WLOGP) : | -0.57 |
Log Po/w (MLOGP) : | -0.05 |
Log Po/w (SILICOS-IT) : | 0.07 |
Consensus Log Po/w : | 0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.42 |
Solubility : | 53.7 mg/ml ; 0.378 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.14 |
Solubility : | 103.0 mg/ml ; 0.724 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.33 |
Solubility : | 67.1 mg/ml ; 0.472 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.12 |
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 |
---|---|---|
64% | With hydrogen In water at 25℃; for 43 h; | ISONIPECOTAMIDE (10G, 78. Ommoles) was dissolved in distilled water (100ML) and 37percent aqueous formaldehyde (7.6mL, equivalent to 2. 81g HCHO, 93. 6MMOLES) was added. Wet 10percent Pd-C (8 spoon spatulas) was added under argon and the mixture was hydrogenated at 25 C and 50psi FOR 43H. The catalyst was filtered off through Celite and the latter was washed with water and methanol. The combined filtrates were evaporated to dryness and the residue was chromatographed on a silica gel column (60x5cm) using 8percent-10percent-20percent (10percent CONC. ammonium hydroxide in METHANOL)-DICHLOROMETHANE as the eluant to give 1-methylisonipecotamide (7.15g, 64percent): FABMS: m/z 143.1 (MH+) ; HRFABMS: m/z 143.1184 (MH+). CALCD. FORC7H15N2O : m/z 143.1184 ; No.H (d6- DMSO) 1.50/1. 57 (4H, m, CH2), 1.76/1. 94 (4H, m, CH2), 2.10 (3H, s,-NCH3), 2.72 (1H, m, CH) and 6.68/7. 18 ppm (2H, M, CONH2); 8c (D6-DMSO) CH3 : 41.2 ; CH2: 28.5, 28.5, 54.9, 54.9 ; CH: 46.2 ; C: 176.7. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11% | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 66℃; for 25.5 h; | 1-METHYLISONIPECOTAMIDE (6.75g, 47. 5MMOLES) (PREPARED as described in Preparative Example 245, Step A above) was dissolved in anhydrous THF (350mL) and the resulting mixture was added in portions to a stirred slurry of lithium aluminum hydride (1.8g, 47. 5mmoles) in anhydrous THF (100ML) at 0 C under nitrogen. The mixture was stirred at 0 C for 30min and then heated at 66 C for 25h under nitrogen. Distilled water (1.88mL) was added dropwise to the stirred mixture at 0 C, followed by 20percent aqueous sodium hydroxide (1.42mL) and then distilled water (6.75mL) and the mixture was stirred for 15min. The mixture was filtered and the solids were washed with THF and dichloromethane. The combined filtrates were evaporated to dryness and chromatographed on a silica gel column (30x5cm) using 15percent-20percent (10percent CONC. ammonium hydroxide in METHANOL)-DICHLOROMETHANE as the eluant to give 4-(aminomethyl)-1- methylpiperidine (0.678g, 11percent) : FABMS: m/z 129.1 (MH+) ; HRFABMS: m/z 129.1389 (MH+). Calcd. FOR C7HL7N2 : m/z 129.1392 ; aH (d6-DMSO) : 2.08ppm (3H, S,-NCH3) ; 8C (D6-DMSO) : CH3: under DMSO peaks; CH2: 29.6, 29.6, 46.7, 55.2, 55.2 ; CH: 46.2. |
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