Ethyl 2-amino-4,5-dimethoxybenzoate (20323-74-4)

The Ethyl 2-amino-4,5-dimethoxybenzoate, with the cas registry number 20323-74-4 and EINECS registry number 243-732-8, is also called 2-Amino-4,5-dimethoxybenzoic acid ethyl ester. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C₁₁H₁₅NO₄. When you are dealing with this chemical, be cautious not to breathe dust, and avoid contact with skin and eyes. 

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.68; (6)ACD/BCF (pH 7.4): 33.7; (7)ACD/KOC (pH 5.5): 431.3; (8)ACD/KOC (pH 7.4): 431.62; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48 Ų; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 60.25 cm³; (15)Molar Volume: 194.1 cm³; (16)Polarizability: 23.88×10^-24cm³; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 164 °C; (20)Enthalpy of Vaporization: 60.11 kJ/mol; (21)Boiling Point: 355.9 °C at 760 mmHg; (22)Vapour Pressure: 3.02E-05 mmHg at 25°C.

Preparation of Ethyl 2-amino-4,5-dimethoxybenzoate: This chemical can be prepared by 4,5-dimethoxy-2-nitro-benzoic acid ethyl ester. The reaction will need reagent H₂, catalyst Pd/C, and the menstruum ethanol. The reaction time is 14 hours with temperature 20°C, and the yield is about 98%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)c1c(cc(OC)c(OC)c1)N
(2)InChI: InChI=1/C11H15NO4/c1-4-16-11(13)7-5-9(14-2)10(15-3)6-8(7)12/h5-6H,4,12H2,1-3H3
(3)InChIKey: SMICMEHDDWELMR-UHFFFAOYAC