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| CAS No.: | 2882-15-7 |
|---|---|
| Name: | 5-METHOXY-2-METHYL-3-INDOLEACETIC ACID |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C12H13NO3 |
| Molecular Weight: | 219.24 |
| Synonyms: | Indole-3-aceticacid, 5-methoxy-2-methyl- (6CI,7CI,8CI);(5-Methoxy-2-methyl-1H-indol-3-yl)acetic acid;2-(5-Methoxy-2-methyl-1H-indol-3-yl)aceticacid;2-(5-Methoxy-2-methylindol-3-yl)acetic acid;2-Methyl-5-methoxy-3-indolylacetic acid;2-Methyl-5-methoxyindole-3-aceticacid;5-Methoxy-2-methyl-1H-Indole-3-acetic acid;5-Methoxy-2-methyl-3-indolylacetic acid;5-Methoxy-2-methylindol-3-acetic acid;5-Methoxy-2-methylindole-3-acetic acid;De(chlorobenzoyl)indomethacin;N-Des(4-chlorobenzoyl)indomethacin;NSC 97026; |
| EINECS: | 220-734-7 |
| Density: | 1.292g/cm3 |
| Melting Point: | 161-163 °C(lit.) |
| Boiling Point: | 450.2 °C at 760 mmHg |
| Flash Point: | 226.1 °C |
| Appearance: | slightly yellow fine crystalline powder |
| Safety: | 24/25 |
| PSA: | 62.32000 |
| LogP: | 2.11200 |
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Specification
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%.
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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%.
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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