CAS No.282526-98-1,Cetilistat Suppliers

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Basic Information

Molecular Structure:
CAS No.:	282526-98-1
Name:	Cetilistat
Article Data:	11

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

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

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%

: hexadecanyl p-trifluoromethylsulfonate

: 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions

Conditions	Yield
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

Conditions	Yield
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

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

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

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

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

: 13784-52-6
Kohlensaeure-di-n-hexadecylester

: 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions

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

: hexadecyl-2-bromo-5-methylbenzyl-carbamate

: 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions

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

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

: 282526-98-1
2-hexadecyloxy-6-methyl-4-chloro-1-benzoxazin-4-one

Conditions

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

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