5-METHOXY-2-METHYL-3-INDOLEACETIC ACID

The 5-Methoxy-2-methyl-3-indoleacetic acid, with CAS registry number 2882-15-7, belongs to the following product categories: (1)Indoles and derivatives; (2)Heterocyclic Compounds; (3)Building Blocks; (4)Heterocyclic Building Blocks; (5)Indoles. It has the systematic name of (5-methoxy-2-methyl-1H-indol-3-yl)acetic acid. This chemical is a kind of slightly yellow fine crystalline powder. And it should be stored at the temperature of 2-8°C. When use it, please avoid contact with skin and eyes.

Physical properties of 5-Methoxy-2-methyl-3-indoleacetic acid: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1.49; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.65; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å²; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 61.14 cm³; (15)Molar Volume: 169.5 cm³; (16)Polarizability: 24.24×10^-24cm³; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.292 g/cm³; (19)Flash Point: 226.1 °C; (20)Enthalpy of Vaporization: 74.72 kJ/mol; (21)Boiling Point: 450.2 °C at 760 mmHg; (22)Vapour Pressure: 6.83E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by (5-methoxy-2-methyl-indol-3-yl)-acetonitrile. This reaction will need reagent conc. sulfuric acid and solvent H₂O. The reaction time is 6 hour(s). The yield is about 59%.

Uses of 5-Methoxy-2-methyl-3-indoleacetic acid: it can be used to produce (5-methoxy-2-methyl-indol-3-yl)-acetic acid amide. This reaction will need reagents 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride, 1-hydroxybenzotriazole, ethyldiisopropylamine and solvent dimethylformamide. The reaction time is 5 hour(s) with reaction temperature of 20℃. The yield is about 59%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc2c1cc(OC)ccc1nc2C
(2)InChI: InChI=1/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
(3)InChIKey: TXWGINUZLBAKDF-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
(5)Std. InChIKey: TXWGINUZLBAKDF-UHFFFAOYSA-N