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CAS No. : | 1416438-38-4 | MDL No. : | MFCD22690582 |
Formula : | C10H8BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZWDNTOJIDPGGDV-UHFFFAOYSA-N |
M.W : | 238.08 | Pubchem ID : | 23159764 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.94 |
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) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 2.85 |
Log Po/w (WLOGP) : | 3.01 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 3.1 |
Consensus Log Po/w : | 2.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.61 |
Solubility : | 0.0578 mg/ml ; 0.000243 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.97 |
Solubility : | 0.253 mg/ml ; 0.00106 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.69 |
Solubility : | 0.00489 mg/ml ; 0.0000206 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
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 |
---|---|---|
With hydrogen bromide; sodium nitrite In water at 0℃; for 1h; | 10.B Stage B: 3-bromo-5-methoxyquinoline To a solution of 3-(tert-butoxycarbonylamino)-5-methoxyquinoline (2.74 g, 10 mmol) in aqueous 48% HBr (40 mL), NaNO2 (2.1 g, 30 mmol) in water (20 mL) is added at 00C. The reaction mixture is stirred 1 hour. The reaction mixture is extrated with CH2Cl2 (3 x 30 mL).After drying over MgSO4, dichloromethane is evaporated affording the title compound. |
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