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| CAS No.: | 282526-98-1 |
|---|---|
| Name: | Cetilistat |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C25H39NO3 |
| Molecular Weight: | 401.59 |
| Synonyms: | 2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one; |
| EINECS: | 1308068-626-2 |
| Density: | 1.027 g/cm3 |
| Melting Point: | 72.0 to 76.0 °C |
| Boiling Point: | 509.671 °C at 760 mmHg |
| Flash Point: | 158.925 °C |
| Appearance: | Off-white cryst. |
| PSA: | 52.33000 |
| LogP: | 7.35650 |
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- 890655-08-0
2-(((hexadecyloxy)carbonyl)amino)5-methylbenzoic acid
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; Solvent; Reagent/catalyst; | 96.5% |
| With 1,1'-carbonyldiimidazole In dichloromethane Reagent/catalyst; | 92% |
| With pyridine; chloroformic acid ethyl ester at 0 - 10℃; for 1h; Reagent/catalyst; Concentration; | 85.5% |
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane Cooling with ice; Reflux; | 90% |
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| With copper(l) iodide; calcium chloride In 1,4-dioxane for 3h; Inert atmosphere; Reflux; | 81% |
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| With magnesium sulfate; copper(I) bromide In toluene for 3h; Inert atmosphere; Reflux; | 71% |
- 890655-08-0
2-(((hexadecyloxy)carbonyl)amino)5-methylbenzoic acid
- 541-41-3
chloroformic acid ethyl ester
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| With pyridine In ice-water |
- 36653-82-4
1-Hexadecanol
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 3 h / 20 °C 2: copper(I) bromide; magnesium sulfate / toluene / 3 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 3 steps 1.1: acetonitrile / 2.5 h / 25 - 65 °C 2.1: triethylamine / 7 h / 25 - 90 °C 3.1: pyridine / dichloromethane / 0.17 h / 25 - 30 °C 3.2: 4 h / 0 - 35 °C View Scheme |
- 26272-90-2
cetyl chloroformate
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / 4 h / 20 °C / Reflux 2: copper(l) iodide; calcium chloride / 1,4-dioxane / 3 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 3 h / 0 - 20 °C 2: periodic acid; chromium(VI) oxide; acetic anhydride / acetonitrile / 1.5 h / 0 - 20 °C 3: copper(l) iodide; calcium chloride / 1,4-dioxane / 3 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 3 h / 0 - 20 °C 2: periodic acid; chromium(VI) oxide; acetic anhydride / acetonitrile / 1.5 h / 0 - 20 °C 3: copper(I) bromide; magnesium sulfate / toluene / 3 h / Inert atmosphere; Reflux View Scheme |
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Kohlensaeure-di-n-hexadecylester
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dmap / dichloromethane / 18 h / 20 °C 2: copper(I) bromide; magnesium sulfate / toluene / 3 h / Inert atmosphere; Reflux View Scheme |
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: periodic acid; chromium(VI) oxide; acetic anhydride / acetonitrile / 1.5 h / 0 - 20 °C 2: copper(I) bromide; magnesium sulfate / toluene / 3 h / Inert atmosphere; Reflux View Scheme |
- 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: lithium carbonate / tetrahydrofuran; water 2: 1,1'-carbonyldiimidazole / dichloromethane View Scheme |
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Specification
The Cetilistat is an organic compound with the formula C25H39NO3. The IUPAC name of this chemical is 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one. With the CAS registry number 282526-98-1, it is also named as 4H-3,1-benzoxazin-4-one, 2-(hexadecyloxy)-6-methyl-. The product's classification code is Treatment of obesity. Besides, it is a drug designed to treat obesity. It acts in the same way as the older drug orlistat (Xenical) by inhibiting pancreatic lipase, an enzyme that breaks down triglycerides in the intestine. Without this enzyme, triglycerides from the diet are prevented from being hydrolyzed into absorbable free fatty acids and are excreted undigested.
Physical properties about Cetilistat are: (1)ACD/LogP: 9.74; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#Freely Rotating Bonds: 16; (5)Polar Surface Area: 47.89 Å2; (6)Index of Refraction: 1.521; (7)Molar Refractivity: 118.983 cm3; (8)Molar Volume: 391.042 cm3; (9)Polarizability: 47.168×10-24cm3; (10)Surface Tension: 36.133 dyne/cm; (11)Density: 1.027 g/cm3; (12)Flash Point: 158.925 °C; (13)Enthalpy of Vaporization: 78.026 kJ/mol; (14)Boiling Point: 509.671 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC(=N/c1c2cc(cc1)C)\OCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
(3)InChIKey: MVCQKIKWYUURMU-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
(5)Std. InChIKey: MVCQKIKWYUURMU-UHFFFAOYSA-N