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| CAS No.: | 7598-91-6 |
|---|---|
| Name: | ETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C12H13NO3 |
| Molecular Weight: | 219.24 |
| Synonyms: | Indole-3-carboxylicacid, 5-hydroxy-2-methyl-, ethyl ester (6CI,7CI,8CI);3-(Ethoxycarbonyl)-2-methyl-5-hydroxyindole;3-Ethoxycarbonyl-5-hydroxy-2-methylindole;5-Hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester;Ethyl5-hydroxy-2-methyl-1H-indole-3-carboxylate;Ethyl5-hydroxy-2-methylindole-3-carboxylate;NSC 405600; |
| EINECS: | 231-507-7 |
| Density: | 1.282 g/cm3 |
| Melting Point: | 205-208 °C(lit.) |
| Boiling Point: | 406.7 °C at 760 mmHg |
| Flash Point: | 199.7 °C |
| Appearance: | off-white to light tan crystalline powder |
| Safety: | 22-24/25 |
| PSA: | 62.32000 |
| LogP: | 2.35860 |
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Specification
This chemical is called Ethyl 5-hydroxy-2-methylindole-3-carboxylate, and it can also be named as 1H-Indole-3-carboxylic acid, 5-hydroxy-2-methyl-, ethyl ester. With the molecular formula of C12H13NO3, its molecular weight is 219.24. The CAS registry number of this chemical is 7598-91-6. In addition, its product categories are Indoles and derivatives; Building Blocks; Heterocyclic Building Blocks; Indoles. This chemical is off-white to light tan crystalline powder, and it should be kept in the sealed place which should be cool and dry.
Other characteristics of the Ethyl 5-hydroxy-2-methylindole-3-carboxylate can be summarised as followings: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 36.55; (6)CD/BCF (pH 7.4): 36.12; (7)ACD/KOC (pH 5.5): 457.45; (8)ACD/KOC (pH 7.4): 452; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 61.64 cm3; (15)Molar Volume: 170.9 cm3; (16)Polarizability: 24.43×10-24cm3; (17)Surface Tension: 56.1 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 199.7 °C; (20)Enthalpy of Vaporization: 68.4 kJ/mol; (21)Boiling Point: 406.7 °C at 760 mmHg; (22)Vapour Pressure: 3.4E-07 mmHg at 25°C.
Uses of this chemical: The 2-methyl-indol-5-ol could be obtained by the reagents of water and NaOH-solution.
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When you are using this chemical, please be cautious about it as the following: Do not breathe dust and avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c2c1cc(O)ccc1nc2C
(2)InChI: InChI=1/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
(3)InChIKey: BSNHKSUAAMJXBB-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
(5)Std. InChIKey: BSNHKSUAAMJXBB-UHFFFAOYSA-N