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CAS No. : | 915720-70-6 | MDL No. : | MFCD09256735 |
Formula : | C7H9BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VKVGAVMRFMGWMB-YFKPBYRVSA-N |
M.W : | 201.06 | Pubchem ID : | 50999176 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.42 |
TPSA : | 38.91 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) : | -6.93 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 0.84 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 0.98 |
Log Po/w (SILICOS-IT) : | 1.77 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.99 |
Solubility : | 2.04 mg/ml ; 0.0101 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.24 |
Solubility : | 11.6 mg/ml ; 0.0575 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.96 |
Solubility : | 0.221 mg/ml ; 0.0011 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
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 |
---|---|---|
68.5% | With triethylamine In dichloromethane at 20℃; for 16 h; | Intermediate 61: (5)-tert-butyl (1 -(5-bromopyridi n-2-yl)ethyl)carbamate To a solution of (S)-1-(5-bromopyridin-2-yl)ethanamine (300 mg, 1.49 mmol) in DCM (7.5 mL)was added di-tert-butyl dicarbonate (358 mg, 1.64 mmol) and triethylamine (0.31 mL, 2.24mmol). The solution was stirred for 16 h at room temperature then washed with water andbrine. The organic layer was dried over Na2SO4, filtered and concentrated. Silica gel columnchromatography (EtOAc/heptane 0 to 80percent) provided a white solid (308 mg, 68.5percent yield).1H NMR (400 MHz, CDCI3) O 8.59 (d, J= 2.2 Hz, 1H), 7.76 (dd, J= 8.3, 2.4 Hz, 1H), 7.16 (d, J= 8.3 Hz, 1H), 5.57- 5.42 (m, 1H), 4.86- 4.73 (m, 1H), 1.43 (t, J= 3.4 Hz, 12H); MS m/z 303.4(M+H). |
68.5% | With triethylamine In dichloromethane at 20℃; for 16 h; | To a solution of (S)-1-(5-bromopyridin-2-yl)ethanamine (300 mg, 1.49 mmol) in DCM (7.5 mL) was added di-tert-butyl dicarbonate (358 mg, 1.64 mmol) and triethylamine (0.31 mL, 2.24 mmol). The solution was stirred for 16 h at room temperature then washed with water and brine. The organic layer was dried over Na2504, filtered and concentrated. Silica gel column chromatography (EtOAc/heptane 0 to 80percent) provided a white solid (308 mg, 68.5percent yield).1H NMR (400 MHz, CDCI3) O 8.59 (d, J= 2.2 Hz, 1H), 7.76 (dd, J= 8.3, 2.4 Hz, 1H), 7.16 (d, J = 8.3 Hz, 1H), 5.57- 5.42 (m, 1H), 4.86- 4.73 (m, 1H), 1.43 (t, J= 3.4 Hz, 12H); MS m/z 303.4 (M+H). |
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