Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 1352717-91-9 | MDL No. : | MFCD27996279 |
Formula : | C9H6BrFN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JAUJGOMEEXESRV-UHFFFAOYSA-N |
M.W : | 257.06 | Pubchem ID : | 135742242 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.99 |
TPSA : | 45.75 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) : | -6.82 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 1.48 |
Log Po/w (WLOGP) : | 2.55 |
Log Po/w (MLOGP) : | 2.57 |
Log Po/w (SILICOS-IT) : | 3.59 |
Consensus Log Po/w : | 2.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.89 |
Solubility : | 0.328 mg/ml ; 0.00127 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.05 |
Solubility : | 2.3 mg/ml ; 0.00896 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.76 |
Solubility : | 0.00449 mg/ml ; 0.0000175 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.89 |
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 |
---|---|---|
73.7% | With ammonia In water at 100℃; for 1.5 h; | A suspension of 8-bromo-6-fluoro-2-methyl-4H-benzo[d][1,3]oxazin-4-one (12, 466 mg, 1.81 mmol) in concd aqueous NH3 (28percent v/v, 8 ml) was stirred at reflux (100 °C) for 1.5 h. The reaction mixture was concentrated. The resulting precipitate was collected by filtration, washed with water (20 ml) and dried to a constant weight to afford 8-bromo-6-fluoro-2-methylquinazolin-4(3H)-one (14, 342 mg, 73.7percent) as a pale white solid, which was used without further purification: (tR=2.40 min, purity=100percent), ESI+m/z, no ion detected; 1H NMR (DMSO-d6), δ (ppm) 2.39 (s, 3H), 7.80 (dd, J=3.0 Hz, JH-F=8.2 Hz, 1H), 8.13 (dd, J=2.7 Hz, JH-F=8.2 Hz, 1H), 12.54 (br s, 1H); 13C NMR (DMSO-d6) δ (ppm) 21.6, 110.7 (d, JC-F=23.0 Hz), 122.9 (d, JC-F=9.7 Hz), 123.0 (d, JC-F=8.8 Hz), 126.5 (d, JC-F=26.6 Hz), 143.9 (d, JC-F=2.7 Hz), 155.3 (d, JC-F=1.8 Hz), 159.0 (d, JC-F=247.7 Hz), 161.1 (d, JC-F=3.5 Hz); HRMS m/z (ESI+) calculated for C9H7N2BrF: 256.97203; found: 256.97205. |
[ 1204101-90-5 ]
8-Bromo-6-fluoroquinazolin-4(3H)-one
Similarity: 0.94
[ 769158-12-5 ]
2-Chloro-6-fluoroquinazolin-4(3H)-one
Similarity: 0.72
[ 933823-89-3 ]
5,6-Difluoroquinazolin-4(3H)-one
Similarity: 0.71
[ 162012-69-3 ]
7-Fluoro-6-nitroquinazolin-4(3H)-one
Similarity: 0.67
[ 1204101-90-5 ]
8-Bromo-6-fluoroquinazolin-4(3H)-one
Similarity: 0.94
[ 403850-89-5 ]
7-Bromo-2-methylquinazolin-4(3H)-one
Similarity: 0.83
[ 215115-09-6 ]
8-Bromo-6-methylquinazolin-4(3H)-one
Similarity: 0.80
[ 1256353-15-7 ]
8-Bromopyrido[4,3-d]pyrimidin-4(3H)-one
Similarity: 0.70
[ 1204101-90-5 ]
8-Bromo-6-fluoroquinazolin-4(3H)-one
Similarity: 0.94
[ 403850-89-5 ]
7-Bromo-2-methylquinazolin-4(3H)-one
Similarity: 0.83
[ 215115-09-6 ]
8-Bromo-6-methylquinazolin-4(3H)-one
Similarity: 0.80
[ 1204101-90-5 ]
8-Bromo-6-fluoroquinazolin-4(3H)-one
Similarity: 0.94
[ 403850-89-5 ]
7-Bromo-2-methylquinazolin-4(3H)-one
Similarity: 0.83
[ 215115-09-6 ]
8-Bromo-6-methylquinazolin-4(3H)-one
Similarity: 0.80