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Cetilistat
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Name

Cetilistat

 EINECS 1308068-626-2
CAS No. 282526-98-1 Density 1.027 g/cm3
PSA 52.33000 LogP 7.35650
Solubility N/A Melting Point 72.0 to 76.0 °C
Formula C25H39NO3 Boiling Point 509.671 °C at 760 mmHg
Molecular Weight 401.59 Flash Point 158.925 °C
Transport Information N/A Appearance Off-white cryst.
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 282526-98-1 (Cetilistat) Hazard Symbols N/A
Synonyms

2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one;

Article Data 11

Cetilistat Synthetic route

890655-08-0

2-(((hexadecyloxy)carbonyl)amino)5-methylbenzoic acid

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
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%

hexadecanyl p-trifluoromethylsulfonate

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
With triethylamine In dichloromethane Cooling with ice; Reflux;90%

hexadecyl-2-iodo-5-methylbenzoyl-carbamate

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
With copper(l) iodide; calcium chloride In 1,4-dioxane for 3h; Inert atmosphere; Reflux;81%

hexadecyl-2-bromo-5-methylbenzoyl-carbamate

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
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
ConditionsYield
With pyridine In ice-water
36653-82-4

1-Hexadecanol

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
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
ConditionsYield
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
13784-52-6

Kohlensaeure-di-n-hexadecylester

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
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

hexadecyl-2-bromo-5-methylbenzyl-carbamate

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
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

2-(hexadecyloxycarbonyl)amino-5-methylbenzoic acid methyl ester

282526-98-1

2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: lithium carbonate / tetrahydrofuran; water
2: 1,1'-carbonyldiimidazole / dichloromethane
View Scheme

Cetilistat 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

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