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CAS No. : | 14613-37-7 | MDL No. : | MFCD06738902 |
Formula : | C7H16N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KEDTYNCWGSIWBK-UHFFFAOYSA-N |
M.W : | 128.22 | Pubchem ID : | 13675353 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.17 |
TPSA : | 29.26 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) : | -7.03 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 0.07 |
Log Po/w (WLOGP) : | -0.09 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 0.55 |
Consensus Log Po/w : | 0.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.61 |
Solubility : | 31.3 mg/ml ; 0.244 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.24 |
Solubility : | 74.1 mg/ml ; 0.578 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.77 |
Solubility : | 21.9 mg/ml ; 0.171 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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% | With sulfuric acid In 1,4-dioxane; methanol at 25℃; for 0.5 h; | 3- (DI-TERT-BUTOXYCARBONYLAMINO)-1-METHYLPIPERIDINE (500mg, 1. 52mmoles) (from Preparative Example 244, Step B above) was dissolved in methanol (7.5mL) and 10percent (v/v) CONC. sulfuric acid in 1,4-dioxane (19. 75mL) was added. The solution was stirred at 25 C for 0. 5H. Methanol (300mL) was added, followed by BioRad AG1-X8 resin (OH FORM) until the pH was-10. The resin was filtered off and washed with METHANOL (2X200ML). The combined eluates were evaporated to dryness and the residue was chromatographed on a silica gel column (30x2.5cm) using 10percent (10percent CONC. ammonium hydroxide in METHANOL)-DICHLOROMETHANE as the eluant to give 3-(aminomethyl)-1- methylpiperidine (69.2mg, 35percent): FABMS: m/z 129.1 (MH+) ; HRFABMS: m/z 129.1392 (MH+). CALCD. FOR C7H17N2 : m/z 129. 1392 ; 8H (CDC13) 0.90 (2H, m, CH2), 1.65 (2H, m, CH2), 1.72 (1 H, M, CH), 1.79 (1H, m, CH2), 1. 91 (1H, m, CH2), 2.30 (3H, s,-NCH3), 2.64 (2H, m, CH2), 2.82 (1 H, M,-CH2NH2) and 2.92 ppm (1 H, M,-CH2NH2) ; 8c (CDCl3) CH3 : 46.7 ; CH2 : 25.2, 28.0, 46. 3, 56.4, 60.3 ; CH: 39.9. |
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