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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 156094-63-2 | MDL No. : | MFCD16607559 |
Formula : | C7H8BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XHWDFGQAXHSIMH-UHFFFAOYSA-N |
M.W : | 202.05 | Pubchem ID : | 10081550 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.56 |
TPSA : | 22.12 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) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 1.83 |
Log Po/w (MLOGP) : | 1.39 |
Log Po/w (SILICOS-IT) : | 2.33 |
Consensus Log Po/w : | 1.91 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.628 mg/ml ; 0.00311 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.83 |
Solubility : | 2.98 mg/ml ; 0.0147 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.42 |
Solubility : | 0.0777 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302+H312-H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
66% | With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 8 h; Inert atmosphere; Reflux | 1.07 g (6.01 mmol) of N-bromosuccinimide (NBS) and 49.3 mg ( 0.300 mmol) of azobisisobutyronitrile(AIBN) were mixed in 8 mL of carbon tetrachloride (CCl4) under nitrogen atmosphere. Themixture was then heated and 0.73 mL (6.00 mmol) of 2-methoxy-6-methylpyridine was added. Afterrefluxed 8 hours in oil bath, the mixture was cooled to ambient temperature. The crude was thenconcentrated in vacuo, and purified by silica-gel column chromatography [eluent: chroloform /hexane = 1:1 (v/v) ] to give 619 mg (66 percent yield) of 2-bromomethyl-6-methoxypyridine as acolorless liquid. 1H NMR (400 MHz CDCl3) δ 7.55 (dd, J = 8.2 Hz, J = 7.3 Hz, 1H), 7.32 (d, J = 7.3 Hz, 1H),6.99 (d, J = 8.2 Hz, 1H), 4.56 (s, 2H), 3.94 (s, 3H). |
A298691[ 1956367-38-6 ]
2-(Bromomethyl)-6-methoxypyridine hydrobromide
Reason: Free-salt
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