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CAS No. : | 153436-54-5 | MDL No. : | MFCD00934896 |
Formula : | C16H14BrN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LSPANGZZENHZNJ-UHFFFAOYSA-N |
M.W : | 360.21 | Pubchem ID : | 4705 |
Synonyms : |
AG1517;ZM 252868;NSC 669364;SU-5271
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 89.77 |
TPSA : | 56.27 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.62 cm/s |
Log Po/w (iLOGP) : | 3.13 |
Log Po/w (XLOGP3) : | 4.05 |
Log Po/w (WLOGP) : | 4.15 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 3.36 |
Consensus Log Po/w : | 3.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.9 |
Solubility : | 0.00455 mg/ml ; 0.0000126 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.94 |
Solubility : | 0.00418 mg/ml ; 0.0000116 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.96 |
Solubility : | 0.0000397 mg/ml ; 0.00000011 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.62 |
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 |
---|---|---|
84% | Reflux | General procedure: 4-Chloroquinazolines (1 mmol) were dissolved in refluxing2-propanol (20 ml) and the substituted aniline (1 mmol) wasadded drop wise. The reaction mixture was refluxed for 3–4 h, until the reaction was complete as indicated by TLC. The precipitateformed was filtered off and washed with 2-propanol (10 ml) andthen with ether (10 ml). If no precipitate was formed, the solventwas removed under reduced pressure to yield solid product. Theproduct was recrystallized from 75percent ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.2% | for 3 h; Reflux | General procedure: 4.5 General procedure for the synthesis of compounds 8a–j, 13a–f, and PD153035 (1): A mixture of compound 7 (1.0 equiv), 12a–g (1.0 equiv), and different derivatives of aniline (1.0 equiv) in acetic acid (15 equiv) was heated to reflux for 3 h. The mixture was poured into the ice water. Twenty minutes later, the precipitate was filtered out and washed three times with water. The solid was dried to result in the target compounds. |
A187704[ 183322-45-4 ]
N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
Reason: Free-salt