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| CAS No.: | 109113-72-6 |
|---|---|
| Name: | 2-(chloromethyl)-4-methylquinazoline |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C10H9ClN2 |
| Molecular Weight: | 192.648 |
| Synonyms: | MFCD09807547;NSC 48971;2-Amino-3,4-dimethylbenzoic acid;2-(Chloromethyl)-4-methylquinazoline; |
| EINECS: | 1308068-626-2 |
| Density: | 1.251 g/cm3 |
| Melting Point: | 61 - 63 °C |
| Boiling Point: | 240.039 °C at 760 mmHg |
| Flash Point: | 122.14 °C |
| Solubility: | 3.11g/L at 20℃ |
| PSA: | 25.78000 |
| LogP: | 2.67700 |
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| Conditions | Yield |
|---|---|
| Stage #1: 2-aminoacetophenone With phosphoric acid In ethanol at 20℃; Stage #2: Chloroacetamide In ethanol Reagent/catalyst; Solvent; Reflux; | 94.26% |
| With oxygen; triethylamine; copper(l) chloride In tetrahydrofuran for 12h; Reflux; | 88% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In 1,4-dioxane at 6℃; for 2h; | 85% |
| With hydrogenchloride; [1-(3-sulfonic acid)]propyl-3-methylimidazolium hydrogen sulfate In 1,4-dioxane; water at 8℃; for 18h; Reagent/catalyst; Temperature; | 85.14% |
| Stage #1: 2-aminoacetophenone With hydrogenchloride In 1,4-dioxane at 10℃; Cooling; Stage #2: chloroacetonitrile In 1,4-dioxane at -10℃; for 1h; | 45% |
- 107-14-2
chloroacetonitrile
- 109113-72-6
2-chloromethyl-4-methylquinazoline
| Conditions | Yield |
|---|---|
| Stage #1: 2-aminoacetophenone With hydrogenchloride In 1,4-dioxane at -10 - 25℃; Stage #2: chloroacetonitrile In 1,4-dioxane at -10 - 2℃; for 3h; Stage #3: With sodium hydroxide In 1,4-dioxane; water at 5 - 11℃; | 74% |
- 6640-59-1
2-(chloromethyl)-4-methylquinazoline 3-oxide
- 109113-72-6
2-chloromethyl-4-methylquinazoline
| Conditions | Yield |
|---|---|
| With phosphorus trichloride In chloroform Heating / reflux; | 57% |
- 70656-87-0
Ro 5-3663
- 109113-72-6
2-chloromethyl-4-methylquinazoline
| Conditions | Yield |
|---|---|
| With trichlorophosphate for 0.5h; Heating; | 52% |
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
- 109113-72-6
2-chloromethyl-4-methylquinazoline
- 853029-57-9
2-bromo-1-(but-2-ynyl)-4-methyl-6-((4-methylquinazolin-2-yl)methyl)-1H-imidazo[4,5-b]pyridine-5,7-(4H,6H)-dione
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 8h; | 95.77% |
| With potassium carbonate In 1-methyl-pyrrolidin-2-one at 75℃; for 6h; | 93% |
| With sodium carbonate In N,N-dimethyl acetamide at 100℃; for 6h; Temperature; Large scale; | 89.4% |
- 309956-78-3
(R)-piperidin-3-ylcarbamic acid tert-butyl ester
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
- 109113-72-6
2-chloromethyl-4-methylquinazoline
| Conditions | Yield |
|---|---|
| Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; 2-chloromethyl-4-methylquinazoline With potassium carbonate In 1-methyl-pyrrolidin-2-one; acetonitrile at 50℃; for 6h; Stage #2: (R)-piperidin-3-ylcarbamic acid tert-butyl ester In 1-methyl-pyrrolidin-2-one; acetonitrile at 60℃; for 8h; Solvent; Temperature; | 95.1% |
| With sodium carbonate at 55 - 60℃; for 6h; Concentration; Reagent/catalyst; | 91.8% |
| Stage #1: (R)-piperidin-3-ylcarbamic acid tert-butyl ester; 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione With 1-methyl-pyrrolidin-2-one; potassium carbonate; potassium iodide for 10h; Stage #2: 2-chloromethyl-4-methylquinazoline for 12h; Time; | 90% |
| Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; 2-chloromethyl-4-methylquinazoline With potassium carbonate; potassium iodide In 1-methyl-pyrrolidin-2-one at 40 - 50℃; Stage #2: (R)-piperidin-3-ylcarbamic acid tert-butyl ester Reagent/catalyst; Solvent; Temperature; | 86.7% |
| Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; 2-chloromethyl-4-methylquinazoline With potassium carbonate; potassium iodide In 1-methyl-pyrrolidin-2-one at 40 - 50℃; Stage #2: (R)-piperidin-3-ylcarbamic acid tert-butyl ester In 1-methyl-pyrrolidin-2-one Reagent/catalyst; Solvent; Temperature; |
- 109113-72-6
2-chloromethyl-4-methylquinazoline
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 10h; | 94.8% |
| With sodium hydrogencarbonate In 1-methyl-pyrrolidin-2-one at 90℃; Solvent; Temperature; | 1.8 g |
- 705280-62-2
2-bromo-3-(2-butyn-1-yl)-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one
- 109113-72-6
2-chloromethyl-4-methylquinazoline
- 705280-63-3
2-bromo-3-(2-butyn-1-yl)-5-[(4-methyl-quinazolin-2-yl)methyl]-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one
| Conditions | Yield |
|---|---|
| With caesium carbonate In DMF (N,N-dimethyl-formamide) at 80℃; for 1h; | 94% |
| With caesium carbonate In DMF (N,N-dimethyl-formamide) at 80℃; for 1h; | 94% |
| With potassium carbonate In 1-methyl-pyrrolidin-2-one at 80℃; for 3h; | 75% |
| Conditions | Yield |
|---|---|
| With triethylamine In 1-methyl-pyrrolidin-2-one at 80 - 85℃; Reagent/catalyst; Solvent; Temperature; | 93.6% |
| With triethylamine In 1-methyl-pyrrolidin-2-one at 80 - 85℃; for 34h; Solvent; Temperature; Reagent/catalyst; | 93.6% |
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Specification
The 2-(Chloromethyl)-4-methylquinazoline, with the CAS registry number 109113-72-6, is also known as 2-Amino-3,4-dimethylbenzoic acid. This chemical's molecular formula is C10H9ClN2 and molecular weight is 192.64. What's more, its systematic name is 2-(Chloromethyl)-4-methylquinazoline.
Physical properties of 2-(Chloromethyl)-4-methylquinazoline are: (1)ACD/LogP: 2.009; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 19.78; (6)ACD/BCF (pH 7.4): 19.79; (7)ACD/KOC (pH 5.5): 294.75; (8)ACD/KOC (pH 7.4): 294.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 54.868 cm3; (15)Molar Volume: 153.967 cm3; (16)Polarizability: 21.752×10-24cm3; (17)Surface Tension: 51.42 dyne/cm; (18)Density: 1.251 g/cm3; (19)Flash Point: 122.14 °C; (20)Enthalpy of Vaporization: 45.761 kJ/mol; (21)Boiling Point: 240.039 °C at 760 mmHg; (22)Vapour Pressure: 0.06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCc2nc1c(cccc1)c(n2)
(2)Std. InChI: InChI=1S/C10H9ClN2/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-5H,6H2,1H3
(3)Std. InChIKey: UHCUBOJGMLASBY-UHFFFAOYSA-N