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| CAS No.: | 4792-58-9 |
|---|---|
| Name: | ETHYL 5-METHOXYINDOLE-2-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C12H13NO3 |
| Molecular Weight: | 219.24 |
| Synonyms: | Indole-2-carboxylicacid, 5-methoxy-, ethyl ester (6CI,7CI,8CI);2-Carbethoxy-5-methoxyindole;2-Ethoxycarbonyl-5-methoxyindole;5-Methoxy-2-carbethoxyindole;5-Methoxyindole-2-carboxylic acid ethyl ester;Ethyl5-methoxy-2,3-1H-indole-2-carboxylate;Ethyl 5-methoxyindole-2-carboxylate;NSC30929; |
| Density: | 1.216 g/cm3 |
| Melting Point: | 154-157°C |
| Boiling Point: | 380.2 °C at 760 mmHg |
| Flash Point: | 183.7 °C |
| Solubility: | Insoluble in water. |
| Appearance: | yellow solid |
| Safety: | 22-24/25 |
| PSA: | 51.32000 |
| LogP: | 2.35320 |
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Specification
This chemical is called 1H-Indole-2-carboxylic acid, 5-methoxy-, ethyl ester, and it can also be named as Ethyl 5-methoxy-1H-indole-2-carboxylate. With the molecular formula of C12H13NO3, its molecular weight is 219.24. The CAS registry number of this chemical is 4792-58-9. Additionally, its product categories are Indoles and derivatives; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Indoles.
Other characteristics of the 1H-Indole-2-carboxylic acid, 5-methoxy-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 97; (6)ACD/BCF (pH 7.4): 97; (7)ACD/KOC (pH 5.5): 919.93; (8)ACD/KOC (pH 7.4): 919.93; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 61.61 cm3; (15)Molar Volume: 180.2 cm3; (16)Polarizability: 24.42×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 183.7 °C; (20)Enthalpy of Vaporization: 62.83 kJ/mol; (21)Boiling Point: 380.2 °C at 760 mmHg; (22)Vapour Pressure: 5.54E-06 mmHg at 25°C.
Production method of this chemical: The 5-methoxy-indole-2-carboxylic acid ethyl ester could be obtained by the reactants of 5-methoxy-indole-2-carboxylic acid and ethanol. This reaction needs the reagent of thionyl chloride. The yield is 89 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.
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Uses of this chemical: The 5-methoxy-indole-2-carboxylic acid could be obtained by the reactant of 1H-Indole-2-carboxylic acid, 5-methoxy-, ethyl ester. This reaction needs the reagent of NaOH, and the solvent of ethanol. The yield is 97 %. This reaction needs the condition of heating.
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When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c2cc1cc(OC)ccc1n2
2.InChI: InChI=1/C12H13NO3/c1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h4-7,13H,3H2,1-2H3
3.InChIKey: NPIUAXNFAUGNHP-UHFFFAOYAF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 350mg/kg (350mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 9, Pg. 453, 1974. |