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CAS No. : | 511541-63-2 | MDL No. : | MFCD08062946 |
Formula : | C6H7BrN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AZCBCUJWVNJPRN-UHFFFAOYSA-N |
M.W : | 203.04 | Pubchem ID : | 23435879 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.83 |
TPSA : | 48.14 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 1.5 |
Log Po/w (WLOGP) : | 1.44 |
Log Po/w (MLOGP) : | 1.12 |
Log Po/w (SILICOS-IT) : | 1.31 |
Consensus Log Po/w : | 1.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.42 |
Solubility : | 0.769 mg/ml ; 0.00379 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.12 |
Solubility : | 1.54 mg/ml ; 0.00761 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.453 mg/ml ; 0.00223 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
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 |
---|---|---|
28% | With potassium hydroxide In water; acetone | b 3-Bromo-6-methoxy-pyridin-2-yl-amine A suspension of 11.58 g (61 mmol) 6-amino-5-bromo-pyridin-2-ol in 200 ml acetone was treated with 10.3 g (184 mmol) KOH pellets and 10 g (80 mmol) dimethylsulfate. The mixture was stirred for 4 h at room temperature and evaporated to dryness. 400 ml water was added and the mixture was extracted four times with 300 ml ethyl acetate. The combined organic phases were dried with MgSO4 and evaporated. The residue was purified by flash column chromatography on silica eluding with hexane/ethyl acetate 1:1 to yield 3.455 g (28percent) of the title compound as orange oil. 1-H-NMR (400 MHz, DMSO-d6): δ=7.54 (d, J=2 Hz, 1H, H-4), 6.10 (s, br, 2H, NH2), 5.90 (d, J=2 Hz, 1H, H-3), 3.75 (s, 3H, OCH3). MS m/e (percent): 204 (M+H+, 100). |
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