METHYL 5-AMINO-2,4-DIMETHYLBENZOATE

The Benzoic acid,5-amino-2,4-dimethyl-, methyl ester is an organic compound with the formula C₁₀H₁₃NO₂. The IUPAC name of this chemical is methyl 5-amino-2,4-dimethylbenzoate and the CAS registry number is 140112-97-6. In addition, the molecular weight is 179.22.

The other characteristics of Benzoic acid,5-amino-2,4-dimethyl-, methyl ester can be summarized as: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.461; (4)ACD/LogD (pH 7.4): 1.468; (5)ACD/BCF (pH 5.5): 7.561; (6)ACD/BCF (pH 7.4): 7.689; (7)ACD/KOC (pH 5.5): 147.365; (8)ACD/KOC (pH 7.4): 149.871; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.32 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 51.912 cm³; (15)Molar Volume: 162.157 cm³; (16)Polarizability: 20.58×10^-24 cm³; (17)Surface Tension: 42.179 dyne/cm; (18)Density: 1.105 g/cm³; (19)Flash Point: 156.201 °C; (20)Enthalpy of Vaporization: 54.091 kJ/mol; (21)Boiling Point: 300.812 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Preparation of Benzoic acid,5-amino-2,4-dimethyl-, methyl ester: It can be obtained by 2,4-dimethyl-5-nitro-benzoic acid methyl ester. This reaction needs reagent cyclohexene, catalytic agent Pd-C and solvent ethanol by heating. The reaction time is 16 hours. The yield is 85%.

Uses of Benzoic acid,5-amino-2,4-dimethyl-, methyl ester: It can be used to produce 5-hydroxy-2,4-dimethyl-benzoic acid. This reaction needs reagent aq. H₂SO₄ and NaNO₂ at temperature of 0-100 °C. The yield is 86%.

People can use the following data to convert to the molecule structure. 
1. SMILES:Cc1cc(c(cc1C(=O)OC)N)C
2. InChI:InChI=1/C10H13NO2/c1-6-4-7(2)9(11)5-8(6)10(12)13-3/h4-5H,11H2,1-3H3
3. InChIKey:UGIWJVRYBRJDGI-UHFFFAOYAM
4. Std. InChI:InChI=1S/C10H13NO2/c1-6-4-7(2)9(11)5-8(6)10(12)13-3/h4-5H,11H2,1-3H3 
5. Std. InChIKey:UGIWJVRYBRJDGI-UHFFFAOYSA-N