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2-(Chloromethyl)-4-methylquinazoline
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Name

2-(Chloromethyl)-4-methylquinazoline

 EINECS 1308068-626-2
CAS No. 109113-72-6 Density 1.251 g/cm3
PSA 25.78000 LogP 2.67700
Solubility 3.11g/L at 20℃ Melting Point 61 - 63 °C
Formula C10H9ClN2 Boiling Point 240.039 °C at 760 mmHg
Molecular Weight 192.648 Flash Point 122.14 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 109113-72-6 (2-(chloromethyl)-4-methylquinazoline) Hazard Symbols N/A
Synonyms

MFCD09807547;NSC 48971;2-Amino-3,4-dimethylbenzoic acid;2-(Chloromethyl)-4-methylquinazoline;

Article Data 9

2-(Chloromethyl)-4-methylquinazoline Synthetic route

551-93-9

2-aminoacetophenone

79-07-2

Chloroacetamide

109113-72-6

2-chloromethyl-4-methylquinazoline

Conditions
ConditionsYield
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%
551-93-9

2-aminoacetophenone

107-14-2

chloroacetonitrile

109113-72-6

2-chloromethyl-4-methylquinazoline

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With phosphorus trichloride In chloroform Heating / reflux;57%
70656-87-0

Ro 5-3663

109113-72-6

2-chloromethyl-4-methylquinazoline

Conditions
ConditionsYield
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
ConditionsYield
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

1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tert-butoxycarbonylamino)-piperidin-1-yl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine

Conditions
ConditionsYield
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;

8-[(R)-3-aminopiperidin-1-yl]-3,7-dihydro-3-methyl-7-(2-butynyl)-1H-purine-2,6-dione

109113-72-6

2-chloromethyl-4-methylquinazoline

Linagliptin

Conditions
ConditionsYield
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
ConditionsYield
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%
615-77-0

1-methyluracil

109113-72-6

2-chloromethyl-4-methylquinazoline

C15H14N4O2

Conditions
ConditionsYield
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%

2-(Chloromethyl)-4-methylquinazoline 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

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