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59908-54-2

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Basic Information
CAS No.: 59908-54-2
Name: 5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
Article Data: 9
Molecular Structure:
Molecular Structure of 59908-54-2 (5-Methoxy-1-methyl-1H-indole-2-carboxylic acid)
Formula: C11H11NO3
Molecular Weight: 205.213
Synonyms: 1H-Indole-2-carboxylic acid, 5-methoxy-1-methyl-;
Density: 1.26 g/cm3
Melting Point: 216 °C
Boiling Point: 422.3 °C at 760 mmHg
Flash Point: 209.2 °C
Hazard Symbols: IrritantXi
Risk Codes: 22
PSA: 51.46000
LogP: 1.88510
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Specification

The 5-Methoxy-1-methyl-1H-indole-2-carboxylic acid, with the CAS registry number 59908-54-2, is also known as 1H-indole-2-carboxylic acid, 5-methoxy-1-methyl-. Its molecular formula is C11H11NO3 and its molecular weight is 205.21. Additionally, its IUPAC name is 5-methoxy-1-methylindole-2-carboxylic acid. 

Other characteristics of the 5-Methoxy-1-methyl-1H-indole-2-carboxylic acid can be summarised as followings: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.31; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 54.81 cm3; (15)Molar Volume: 162.7 cm3; (16)Polarizability: 21.73×10-24cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 209.2 °C; (20)Enthalpy of Vaporization: 71.32 kJ/mol; (21)Boiling Point: 422.3 °C at 760 mmHg; (22)Vapour Pressure: 6.91E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:  
1.SMILES: O=C(O)c2cc1cc(OC)ccc1n2C
2.InChI: InChI=1/C11H11NO3/c1-12-9-4-3-8(15-2)5-7(9)6-10(12)11(13)14/h3-6H,1-2H3,(H,13,14)
3.InChIKey: PLXRUBZTKAYNKQ-UHFFFAOYAX