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CAS No. : | 153436-68-1 | MDL No. : | MFCD09701986 |
Formula : | C9H6BrClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FUWFVMHHNPEPHD-UHFFFAOYSA-N |
M.W : | 257.51 | Pubchem ID : | 21941937 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.38 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.7 cm/s |
Log Po/w (iLOGP) : | 2.38 |
Log Po/w (XLOGP3) : | 3.06 |
Log Po/w (WLOGP) : | 3.03 |
Log Po/w (MLOGP) : | 2.6 |
Log Po/w (SILICOS-IT) : | 3.55 |
Consensus Log Po/w : | 2.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.87 |
Solubility : | 0.0349 mg/ml ; 0.000136 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.27 |
Solubility : | 0.139 mg/ml ; 0.00054 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.21 |
Solubility : | 0.00161 mg/ml ; 0.00000624 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.69 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301-H311-H331-H341 | 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 |
---|---|---|
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; | A. 6-Bromomethyl-4-chloro-quinazoline. A flask containing 4-Chloro-6-methylquinazoline (0.91 g, 5.09 mmol), NBS (0.95 g, 5.35 mmol), benzoyl peroxide 70% (0.09 g, 0.2545 mmol) and carbon tetrachloride (25 mL) is refluxed at 80 C. for 20 h. The solution is cooled to RT, filtered and concentrated. Purification by flash chromatography (7.5% EtOAc/hexanes) yields the title compound as a white solid (0.62 g, 2.42 mmol). 1H NMR (CDCl3, 300 MHz) 9.06 (s, 1H), 8.25 (s, 1H), 8.07 (d, 1H), 8.00 (d, 1H), 4.67 (s, 2H). | |
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; | A. 6-Bromomethyl-4-chloro-quinazoline A flask containing 4-Chloro-6-methylquinazoline (0.91 g, 5.09 mmol), NBS (0.95 g, 5.35 mmol), benzoyl peroxide 70% (0.09 g, 0.2545 mmol) and carbon tetrachloride (25 mL) is refluxed at 80 C. for 20 h. The solution is cooled to RT, filtered and concentrated. Purification by flash chromatography (7.5% EtOAc/hexanes) yields the title compound as a white solid (0.62 g, 2.42 mmol). 1H NMR (CDCl3, 300 MHz) 9.06(s, 1H), 8.25(s, 1H), 8.07(d, 1H), 8.00(d, 1H), 4.67(s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | In diethyl ether; N,N-dimethyl-formamide; | EXAMPLE 35 3-Methylaniline (0.123 g) was added dropwise to a stirred solution of <strong>[153436-68-1]6-bromomethyl-4-chloroquinazoline</strong> (0.3 g) in DMF (3 ml). The mixture was stirred at ambient temperature for 2 hours. Diethyl ether (10 ml) was added and the precipitate was isolated. There was thus obtained 6-bromomethyl-4-(3'-methylanilino)quinazoline in 32% yield, m.p. >260 C. (decomposes); NMR Spectrum: (CD3 SOCD3) 2.37 (s, 3H), 4.98 (s, 2H), 7.17 (d, 1H), 7.39 (t, 1H), 7.53 (m, 2H), 7.95 (d, 1H), 8.15 (m, 1H), 8.93 (s, 1H), 8.96 (d, 1H), 11.59 (broad s, 1H); Elemental Analysis: Found C, 56.5; H, 4.6; N, 12.3; C16 H14 BrN3. 0.25HCl requires C, 56.9; H, 4.3; N, 12.4%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; | g. The product gave the following analytical data: Found C, 41.4; H, 3.4; N, 9.1; C16 H13 BrN3. HCl. 1.1H2 O requires C, 41.4; H, 3.5; N, 9.1; and the following characteristic NMR data: (CD3 SOCD3) 2.38 (s, 3H), 7.18 (d, 1H), 7.40 (t, 1H), 7.49 (m, 2H), 7.51 (s, 1H), 7.94 (d, 1H), 8.29 (m, 1H), 8.91 (s, 1H), 9.10 (d, 1H), 11.7 (s, 1H). The 4-chloro-6-dibromomethylquinazoline used as a starting material was obtained as follows: A mixture of 4-chloro-6-methylquinzoline (7.3 g) [obtained by the reaction 6-methyl-4-oxo-3,4-dihydroquinazoline (European Patent Application No. 86304148.9) with thionyl chloride], N-bromosuccinimide (7.32 g) dibenzoyl peroxide (0.1 g) and carbon tetrachloride (200 ml) was stirred and heated to reflux for 6 hours. The mixture was evaporated and the residue was purified by column chromatography using increasingly polar mixtures of methylene chloride and ethyl acetate as eluent. There were thus obtained in turn 4-chloro-6-dibromomethylquinazoline (0.5 g) and 6-bromomethyl-4-chloroquinazoline (4 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
C. 6-Bromomethyl-4-chloro-quinazoline The title compound is prepared as described in EXAMPLE 1, Part F substituting 4-chloro-6-methyl-quinazoline for 1-chloro-7-methylisoquinoline. The crude product is purified by column chromatography eluding with a gradient of 5% EtOAc/hexanes to 10% EtOAc/hexanes to give the title compound as a white solid. 1H NMR (CDCl3, 300 MHz) delta9.08 (s, 1H), 8.23 (s, 1H), 8.00 (dd, 2H), 4.68 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With LiN(SiMe3)2; ammonium chloride; In tetrahydrofuran; ethyl acetate; | F. 7-Methoxynaphthalene-2-sulfonic acid [1-(4-chloro-quinazolin-6-ylmethyl)-2-oxopyrrolidin-3-(S)-yl]-methyl amide To a solution of 7-methoxynaphthalene-2-sulfonic acid methyl-(2-oxopyrrolidin-3-(S)-yl)-amide (0.35 g, 1.04 mmol) in THF (7 mL) at 0 C. is added LiN(SiMe3)2 (1 mL, 1 mmol, 1 M solution in THF). The solution is stirred at 0 C. for 40 minutes. After this time, <strong>[153436-68-1]6-bromomethyl-4-chloro-quinazoline</strong> (0.24 g, 0.94 mmol) is added. The resulting solution is stirred for 4 hours. The reaction is quenched by the addition of a saturated NH4Cl solution. The solution is diluted with EtOAc and water. The layers are separated. The organic layer is washed with water and brine. The organic layer is dried over MgSO4, filtered and concentrated. The crude product is purified by column chromatography eluding with a gradient of 20% EtOAc/CH2Cl2 to 40% EtOAc/CH2Cl2 to give the title compound (0.25 g, 0.49 mmol) as a white solid. 1H NMR (CDCl3, 300 MHz) delta9.03 (s, 1H), 8.40 (s, 1H), 8.03 (m, 2H), 7.89 (d, 1H), 7.81 (m, 3H), 7.28 (m, 2H), 5.00 (m, 1H), 4.75 (AB, 1H), 4.50 (AB, 1H), 3.92 (s, 3H), 3.22 (m, 2H), 2.87 (s, 3H), 2.38 (m, 1H), 2.03 (m, 1H). FAB MS, [M+H]+=511. |
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