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CAS No. : | 5912-35-6 | MDL No. : | MFCD09702034 |
Formula : | C8H6BrN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VJKKBVMEHDGRAZ-UHFFFAOYSA-N |
M.W : | 224.06 | Pubchem ID : | 10704335 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.64 |
TPSA : | 51.8 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) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 1.8 |
Log Po/w (WLOGP) : | 1.98 |
Log Po/w (MLOGP) : | 1.13 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.235 mg/ml ; 0.00105 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.697 mg/ml ; 0.00311 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.83 |
Solubility : | 0.0332 mg/ml ; 0.000148 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H312-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 |
---|---|---|
71% | Stage #1: at 0℃; for 0.5 h; Stage #2: With sodium hydrogencarbonate In water |
(3) 8-bromo-l,7-naphthyridin-6-amine.; To a 50 mL round-bottomed flask was added hydrobromic acid, 30percent in acetic acid (317 μl, 5868 μmol). 3-(cyanomethyl)picolinonitrile (280 mg, 1956 μmol) in AcOH (0.5 mL) was then added at 0 0C. The reaction mixture was stirred at 0 0C for 30 min. The solid was filtered out and washed with 50percent EtOAc/hexanes. The solid was treated with sat. NaHCO3 (5 mL) and the mixture was extracted with EtOAc (2 x 50 mL). The organic extract was washed with satd NaCl (5 mL), dried over Na2SO4, filtered and <n="130"/>concentrated in vacuo and the residue was purified by silica gel chromatography, eluting with 40percent EtOAc/hexanes to give 8-bromo-l,7-naphthyridin-6-amine (312 mg, 71percent yield). MS (ESI pos. ion) m/z calc'd for C8H6BrN3: 223.0, 225.0; found 224.0, 226.0. 1H NMR (300 MHz, CHLOROFORM-^) δ ppm 4.63 (s, 2 H) 6.61 (s, 1 H) 7.42 (dd, J=8.48, 4.09 Hz, 1 H) 7.85 (dd, J=8.48, 1.61 Hz, 1 H) 8.78 (dd, J=3.95, 1.61 Hz, 1 H) |
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