5-METHYLINDOLE-2-CARBOXYLIC ACID

The 5-Methylindole-2-carboxylic acid, with the cas registry number 10241-97-1, has the systematic name of 5-methyl-1H-indole-2-carboxylic acid. And its product categories are various, including Indoles and derivatives; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks and Indoles. Its molecular formula is C₁₀H₉NO_2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59 ; (4)ACD/BCF (pH 5.5): 4.95; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 50.56; (7)ACD/KOC (pH 7.4): 1.21; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 31.23 Å²; (12)Index of Refraction: 1.696; (13)Molar Refractivity: 50.28 cm³; (14)Molar Volume: 130.6 cm³; (15)Polarizability: 19.93×10^-24cm³; (16)Surface Tension: 64.6 dyne/cm; (17)Density: 1.34 g/cm³; (18)Flash Point: 208.5 °C; (19)Enthalpy of Vaporization: 71.18 kJ/mol; (20)Boiling Point: 421.2 °C at 760 mmHg; (21)Vapour Pressure: 7.58E-08 mmHg at 25°C.

Uses of 5-Methylindole-2-carboxylic acid: It can react to produce 5-methyl-indole. This reaction will need reagent basic cupric carbonate. The reaction time is 3 hour with temperature of 230°C, and the yield is about 61.5%.    

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2cc1cc(ccc1n2)C
(2)InChI: InChI=1/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
(3)InChIKey: DAITVOCMWPNFTL-UHFFFAOYAB