METHYL 4-ACETAMIDO-2-METHOXYBENZOATE

The Benzoic acid,4-(acetylamino)-2-hydroxy-, methyl ester, with the CAS registry number 4093-28-1, is also known as 4-acetylaminosalicylic acid methyl ester. In addition, the molecular formula is C₁₀H₁₁NO₄ and molecular weight is 209.2. What's more, it is a irritating chemical and should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 28.27; (6)ACD/BCF (pH 7.4): 28.03; (7)ACD/KOC (pH 5.5): 380.61; (8)ACD/KOC (pH 7.4): 377.41; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 54.17 cm³; (15)Molar Volume: 158.8 cm³; (16)Polarizability: 21.47×10^-24 cm³; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.317 g/cm³; (19)Flash Point: 198.8 °C; (20)Enthalpy of Vaporization: 68.22 kJ/mol; (21)Boiling Point: 405.1 °C at 760 mmHg; (22)Vapour Pressure: 3.85E-07 mmHg at 25°C.

Preparation of Benzoic acid,4-(acetylamino)-2-hydroxy-, methyl ester: this chemical can be prepared by acetic acid anhydride and 4-amino-2-hydroxy-benzoic acid methyl ester. This reaction will need solvent ethanol. The reaction time is 3.5 hours at the temperature of 45 °C. The yield is about 94%.

Uses of Benzoic acid,4-(acetylamino)-2-hydroxy-, methyl ester: it can react with iodoethane to produce methyl 4-acetamido-2-ethoxybenzoate. It will need reagent K₂CO₃ and solvent dimethylformamide. The reaction time is 24 hours at the temperature of 20-30 °C. The yield is about 98.4%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1O)NC(=O)C
(2)Std. InChI: InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(9(13)5-7)10(14)15-2/h3-5,13H,1-2H3,(H,11,12)
(3)Std. InChIKey: LCXHOHRQXZMSQN-UHFFFAOYSA-N