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| CAS No.: | 6433-72-3 |
|---|---|
| Name: | ETHYL 2-AMINOINDOLE-3-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C11H12N2O2 |
| Molecular Weight: | 204.23 |
| Synonyms: | Ethyl 2-Aminoindole-3-carboxylate;Ethyl 2-amino-1H-indole-3-carboxylate;1H-Indole-3-carboxylicacid,2-amino-,ethylester(9CI); |
| Density: | 1.288 g/cm3 |
| Melting Point: | 178-180°C |
| Boiling Point: | 400.1 °C at 760 mmHg |
| Flash Point: | 195.8 °C |
| Appearance: | Off-White Crystalline Solid |
| PSA: | 68.11000 |
| LogP: | 2.50800 |
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Specification
The 1H-Indole-3-carboxylicacid, 2-amino-, ethyl ester, with the CAS registry number 6433-72-3, is also known as Ethyl 2-Aminoindole-3-carboxylate. It belongs to the product categories of Aminoacid; Indole Derivatives. This chemical's molecular formula is C11H12N2O2 and molecular weight is 204.23. What's more, its systematic name is ethyl 2-amino-1H-indole-3-carboxylate.
Physical properties of 1H-Indole-3-carboxylicacid, 2-amino-, ethyl ester are: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 311.19; (6)ACD/BCF (pH 7.4): 311.85; (7)ACD/KOC (pH 5.5): 2117.61; (8)ACD/KOC (pH 7.4): 2122.12; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.47 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 59.17 cm3; (15)Molar Volume: 158.5 cm3; (16)Polarizability: 23.45×10-24cm3; (17)Surface Tension: 59.9 dyne/cm; (18)Density: 1.288 g/cm3; (19)Flash Point: 195.8 °C; (20)Enthalpy of Vaporization: 65.09 kJ/mol; (21)Boiling Point: 400.1 °C at 760 mmHg; (22)Vapour Pressure: 1.3E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c2c1ccccc1nc2N
(2)Std. InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)9-7-5-3-4-6-8(7)13-10(9)12/h3-6,13H,2,12H2,1H3
(3)Std. InChIKey: KXEKODJGRSIGAU-UHFFFAOYSA-N