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CAS No.: | 10590-73-5 |
---|---|
Name: | 3-METHYL-1H-INDOLE-2-CARBOXYLIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C10H9NO2 |
Molecular Weight: | 175.187 |
Synonyms: | Indole-2-carboxylicacid, 3-methyl- (6CI,7CI,8CI);3-Methyl-1H-indole-2-carboxylic acid;3-Methyl-2-indolecarboxylic acid; |
Density: | 1.34 g/cm3 |
Melting Point: | 164 °C(Solv: acetic acid (64-19-7)) |
Boiling Point: | 409.9 °C at 760 mmHg |
Flash Point: | 201.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 53.09000 |
LogP: | 2.17450 |
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The 1H-Indole-2-carboxylicacid, 3-methyl-, with the CAS registry number 10590-73-5, is also known as 3-Methyl-2-indolic acid. It belongs to the product categories of Pyrrole; Pharmacetical. This chemical's molecular formula is C10H9NO2 and molecular weight is 175.18. What's more, its systematic name is 3-Methyl-1H-indole-2-carboxylic acid.
Physical properties of 1H-Indole-2-carboxylicacid, 3-methyl- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 2.65; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 50.28 cm3; (15)Molar Volume: 130.6 cm3; (16)Polarizability: 19.93×10-24 cm3; (17)Surface Tension: 64.6 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 201.7 °C; (20)Enthalpy of Vaporization: 69.82 kJ/mol; (21)Boiling Point: 409.9 °C at 760 mmHg; (22)Vapour Pressure: 1.87E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c(c1ccccc1n2)C
(2)InChI: InChI=1/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)
(3)InChIKey: NCXGWFIXUJHVLI-UHFFFAOYAJ